泛酸钙

泛酸钙 基本信息
CAS号 137-08-6 分子式 C18H32CaN2O10
分子量 476.53200 精确质量 　476.16800
PSA 　191.72000 LogP 　-1.45900
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等价的CAS号：

137-08-6,867-80-1,6381-62-0,6381-63-1,15773-29-2,64789-49-7,122484-60-0,131346-21-9
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目录
基本信息 制备方法与用途 物化性质 安全信息 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
137-08-6
3D弹球模型：
立即前往扯扯看
分子式：
C18H32CaN2O10
分子量：
476.53200
中文名称：
泛酸钙
英文名称：
D-(+)-Pantothenic acid calcium salt
中文别名：
泛酸钙;
维生素B5;
(R)-(+)-N-(2,4-二羟基-3,3-二甲基-1-氧代丁基)-β-丙氨酸钙盐
英文别名：
D-(+)-Pantothenic acid calcium salt;
calcium d-pantothenate;
calcium Pantothenate;
D-calcium pantothenate;
pancal;
calpanate;
dl-calcium pantothenate;
Pantholin;
VITAMIN B5;
panthoject;
VITAMIN B3/B5;
Calcium D-pantothenate;
DL-Calcium;
(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanine calcium salt;
D-Pantothenic acid calcium salt;
Calpan;
Calcium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate
精确分子量/精确质量：
476.16800
极性分子表面积/PSA：
191.72000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00002766
EINECS：
205-278-9
PubChem：
24893098
BRN：
3769272
InChI：
InChI=1/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m11./s1

生产制备方法及用途展开↓

制备方法

1、由异丁醛经甲醛羟甲基化、加成、水解、酸化、内酯化、酰化、加成而得。 2、由丙烯腈、氨、氢氧化钠、氧化钙反应生成的β-氨基丙酸钙与由异丁醛、甲醛、氰化钠反应生成的α-羟基-β,β-二甲基-γ-丁内酯制得DL-泛酸钙,再经拆分制得。

合成制备方法

1、由异丁醛经甲醛羟甲基化、加成、水解、酸化、内酯化、酰化、加成而得。

2、由丙烯腈、氨、氢氧化钠、氧化钙反应生成的β-氨基丙酸钙与由异丁醛、甲醛、氰化钠反应生成的α-羟基-β,β-二甲基-γ-丁内酯制得DL-泛酸钙，再经拆分制得。

用途简介

泛酸在体内参与基本代谢功能，参与脂肪酸的合成，降解并释放出大量能量，促进那些对病原体有抵抗力的抗体的合成，促进人体对各种营养物质的吸收和利用。泛酸的不足，可使许多器官和组织受损，表现出皮肤和粘膜发生病变、发炎；肠道和呼吸道易患疾病，生殖机能紊乱，生长缓慢，体重减轻，神经系统紊乱，抗体形成受到抑制。

用途

1、本品为维生素类药物，是辅酶A的组成部分。在混旋泛酸钙中，只有右旋体具有维生素活性，参与蛋白质、脂肪、糖在体内的新陈代谢。用于维生素B缺乏症及周围神经炎，以及手术后的肠绞痛。与维生素C合用可治疗播散性红斑狼疮。人体缺乏泛酸钙具有如下症状：（1）生长停止，体重减少，突然死亡。（2）皮肤、毛发障碍。（3）神经系统障碍。（4）消化器官失常，肝功能障碍。（5）影响抗体形成。（6）副肾障碍。每天人体需要泛酸钙（以泛酸计）约5mg。

2、营养补充剂。主要用于医药、食品添加剂及饲料添加剂，是人体和动物维持正常生理不可缺少的微量物质。除特殊营养食品外，使用量须在1%（以钙计）以下。奶粉强化时为10mg/100g；烧酒、威士忌酒中添加0.02%可增强风味；蜂蜜中添加0.02%可防止冬季结晶；可缓冲咖啡因及糖精等的苦味。

物化性质展开↓

外观与性状：
白色结晶粉末
密度：
1.266g/cm3
熔点：
190 °C
沸点：
551.5ºC at 760 mmHg
闪点：
145 °C
折射率：
27 ° (C=5, H2O)
存储条件/存储方法：
库房低温通风干燥
稳定性相关：

D-泛酸钙具有维生素的生理活性，L-泛酸钙则无生理活性。D-泛酸钙参与蛋白质、脂肪、糖在体内的新陈代谢。

其它信息：

1.  性状：白色针状结晶或粉末。稍有甜味，但转而微苦，具有中等吸湿性，对空气和光稳定。水解的程度取决于pH值，pH在5-7之间的水溶液最稳定，热压消毒时水溶液不稳定，因此，必须采用过滤灭菌的方法消毒。

2.  熔点（分解，℃）：195-196

3.  PH 每克本品溶于2.8毫升水，水溶液pH7.2-8.0。

4.  溶解性：溶于甘油，微溶于乙醇和丙酮。具吸湿性，对空气和光稳定。

安全信息展开↓

海关代码：
2936240000
WGK_Germany：
1
德国有关水污染物质的分类清单
危险类别码：
R20/21/22
安全说明：
S24/25
RTECS号：
RU4375000
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
Xn: Harmful;

化学图谱

  1. (+)-泛酸钙红外图谱(IR1)

  2. (+)-泛酸钙红外图谱(IR2)

  3. (+)-泛酸钙核磁图(13CNMR)

  4. (+)-泛酸钙核磁图(1HNMR)

  5. (+)-泛酸钙Raman光谱

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RU4375000
CAS REGISTRY NUMBER :
137-08-6
LAST UPDATED :
199701
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C18-H32-N2-O10.Ca
MOLECULAR WEIGHT :
476.60
WISWESSER LINE NOTATION :
QV2MVYQX1&1&1Q &-CA-

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>10 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,599,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
820 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - other changes
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 45,311,1940
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3400 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - other changes
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 45,311,1940
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
830 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,599,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,599,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
920 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - other changes
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 45,311,1940
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2700 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - other changes
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 45,311,1940
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
910 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - other changes
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 45,311,1940 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83849 No. of Facilities: 398 (estimated) No. of Industries: 7 No. of Occupations: 22 No. of Employees: 19095 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83849 No. of Facilities: 1870 (estimated) No. of Industries: 10 No. of Occupations: 35 No. of Employees: 29697 (estimated) No. of Female Employees: 7601 (estimated)
毒理学数据：

急性毒性数据：

大鼠经口LD50:>10mg/kg

大鼠腹腔LD50：820mg/kg

大鼠皮肤LD50：3400mg/kg

大鼠静脉LD50：830mg/kg

小鼠经口LC50：10mg/kg

小鼠腹腔LC50：920mg/kg

小鼠皮肤LCLo：2700 mg/kg

小鼠静脉LC50：910mg/kg

MSDS 展开↓

Name: D-(+)-Pantothenic Acid Calcium Salt Material Safety Data Sheet
Synonym: Dextrocalcium Pantothenate; Pantothenate Calciu
CAS: 137-08-6
Section 1 - Chemical Product   MSDS Name:D-(+)-Pantothenic Acid Calcium Salt Material Safety Data Sheet
Synonym:Dextrocalcium Pantothenate; Pantothenate Calciu
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
137-08-6 DIHYDROXYDIMETHYLOXOBU 100.0 205-278-9
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Light sensitive.Air sensitive.Moisture sensitive.
Potential Health Effects
Eye:
Contact may cause transient eye irritation.
Skin:
May cause skin irritation. Low hazard for usual industrial handling.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Low hazard for usual industrial handling.
Inhalation:
May cause respiratory tract irritation. Low hazard for usual industrial handling.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Get medical aid if irritation or symptoms occur.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid if cough or other symptoms appear.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Dusts at sufficient concentrations can form explosive mixtures with air. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Use water spray, dry chemical, carbon dioxide, or appropriate foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation. Do not get water inside containers.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Avoid contact with air and sunlight. Keep from contact with moist air and steam.
Storage:
Do not store in direct sunlight. Keep refrigerated. (Store below 4C/39F.) Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture. Store protected from light and air.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 137-08-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white
Odor: none reported
pH: 7.2-8.0, 5% solution
Vapor Pressure: Negligible.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 195 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Soluble in water.
Specific Gravity/Density: Not available.
Molecular Formula: (C9H16NO5)2Ca
Molecular Weight: 476.3114
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
High temperatures, incompatible materials, light, dust generation, exposure to air, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 137-08-6: RU4375000 LD50/LC50:
CAS# 137-08-6: Oral, mouse: LD50 = 10 gm/kg; Oral, rat: LD50 = >10 gm/kg.
Carcinogenicity:
DIHYDROXYDIMETHYLOXOBU - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Products which are considered hazardous for supply are classified as Special Waste and the disposal of such chemicals is covered by regulations which may vary according to location. Contact a specialist disposal company or the local waste regulator for advice. Empty containers must be decontaminated before returning for recycling.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 137-08-6: 0
Canada
CAS# 137-08-6 is listed on Canada's DSL List.
CAS# 137-08-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 137-08-6 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

计算化学数据

1、   疏水参数计算参考值（XlogP）：

2、   氢键供体数量：6

3、   氢键受体数量：10

4、   可旋转化学键数量：10

5、   互变异构体数量：3

6、   拓扑分子极性表面积（TPSA）：219

7、   重原子数量：31

8、   表面电荷：0

9、   复杂度：233

10、同位素原子数量：0

11、确定原子立构中心数量：2

12、不确定原子立构中心数量：0

13、确定化学键立构中心数量：0

14、不确定化学键立构中心数量：0

15、共价键单元数量：3

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