巴佛洛霉素A1

巴佛洛霉素A1 基本信息
CAS号 88899-55-2 分子式 C35H58O9
分子量 622.83000 精确质量 　622.40800
PSA 　134.91000 LogP 　4.69270
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
88899-55-2
3D弹球模型：
立即前往扯扯看
分子式：
C35H58O9
分子量：
622.83000
中文名称：
巴佛洛霉素A1
英文名称：
bafilomycin A1
中文别名：
巴佛洛霉素A1;
维生素 D2
英文别名：
bafilomycin A1;
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-Hydroxy-16-((1S,2R,3S)-2-hydroxy-1-methyl-3-((2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5;
21-O-de(3-carboxy-1-oxo-2-propenyl)-2-demethyl-2-methoxy-24-methyl-hygrolidin;
Bafilomycin A1 from Streptomycesgriseus,10 ug;
BAFILOMYCIN A1;
bafilomycin;
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-Hydroxy-16-[(1S,2R,3S)-2-hydroxy-1-Methyl-3-[(2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5-Methyl-6-(1-Methylethyl)-2H-pyran-2-yl]butyl]-3,15-diMethoxy-5,7,9,11-tetraMethyloxacyclohexadeca-3,5,11,13-tetraen-2-o;
BafilomycinA1fromStreptomycesgriseus;
bafilomycin A
精确分子量/精确质量：
622.40800
极性分子表面积/PSA：
134.91000
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：
MFCD06795130
PubChem：
24891613
BRN：
4730700
InChI：
The Key: XDHNQDDQEHDUTM-JQWOJBOSSA-N

物化性质展开↓

密度：
1.12 g/cm3
沸点：
770.1ºC at 760 mmHg
闪点：
232.2ºC
折射率：
1.534
存储条件/存储方法：

2-8°C冷藏

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
危险类别码：
R36/37/38
安全说明：
26-36
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 243468-81-7

    243468-81-7

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    ~91%

  • 88899-55-2

    巴佛洛霉素A1

  • 381247-04-7

    381247-04-7

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    ~87%

  • 88899-55-2

    巴佛洛霉素A1

  • 174657-23-9

    174657-23-9

  • →

    ~45%

  • 88899-55-2

    巴佛洛霉素A1

MSDS 展开↓

Name: Bafilomycin A1 Material Safety Data Sheet
Synonym:
CAS: 88899-55-2
Section 1 - Chemical Product   MSDS Name:Bafilomycin A1 Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
88899-55-2 Bafilomycin A1 unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Not available.
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:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
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.
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.
Extinguishing Media:
Use extinguishing media most appropriate for the surrounding fire.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a tightly closed container. Deep freeze (below -20C).
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 88899-55-2: Personal Protective Equipment Eyes: Not available.
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: Powder
Color: white to off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in ethanol
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 622.80
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 88899-55-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Bafilomycin A1 - Not listed by ACGIH, IARC, or NTP.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 88899-55-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 88899-55-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 88899-55-2 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：171.94

2、   摩尔体积（m3/mol）：552.3

3、   等张比容(90.2K)：1438.8

4、   表面张力(dyne/cm)：46.0

5、   极化率(10-24cm3)：68.16

计算化学数据

1、   疏水参数计算参考值（XlogP）：6

2、   氢键供体数量：4

3、   氢键受体数量：9

4、   可旋转化学键数量：7

5、   互变异构体数量：

6、   拓扑分子极性表面积（TPSA）：135

7、   重原子数量：44

8、   表面电荷：0

9、   复杂度：1060

10、同位素原子数量：0

11、确定原子立构中心数量：12

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：4

14、不确定化学键立构中心数量：0

15、共价键单元数量：1

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