6-巯基鸟嘌呤核苷

6-巯基鸟嘌呤核苷 基本信息
CAS号 85-31-4 分子式 C10H13N5O4S
分子量 299.30600 精确质量  299.06900
PSA  174.53000 LogP  -0.73620

基本信息 展开↓

CAS号:
85-31-4
3D弹球模型:
立即前往扯扯看
分子式:
C10H13N5O4S
分子量:
299.30600
中文名称:
6-巯基鸟嘌呤核苷
英文名称:
6-THIOGUANOSINE
中文别名:
6-巯基鸟嘌呤核苷;
2-氨基-6-巯基嘌呤-9-D-核苷水合物;
6-硫鸟嘌呤核苷;
巯基鸟嘌呤核苷
英文别名:
6-THIOGUANOSINE;
6-MERCAPTOGUANOSINE;
2-AMINO-6-MERCAPTOPURINE-9-D-RIBOSIDE HYDRATE;
thioguanosine;
sri759;
6-thioguanineribose;
2-amino-6-mercaptopurine ribose;
ribosylthioguanine;
6-thio-guanosin;
6-thio-guanosine;
thioguanineriboside;
TGR
精确分子量/精确质量:
299.06900
极性分子表面积/PSA:
174.53000
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:
MFCD00149253
EINECS:
201-597-2
InChI:
The Key: OTDJAMXESTUWLO-UUOKFMHZSA-N

物化性质展开↓

外观与性状:
黄色-绿色粉末
密度:
2.18 g/cm3
熔点:
230-231°C
沸点:
756.9ºC at 760 mmHg
闪点:
411.6ºC
其它信息:

一、物性数据

1.       性状:不确定。

2.       密度(g/mL,25/4℃):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):230-231°C

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,5.2kPa):不确定

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定。

安全信息展开↓

海关代码:
2934999090
RTECS号:
UP0200000

化学图谱

  1. 6-巯基鸟嘌呤核苷红外图谱(IR1)

  2. 6-巯基鸟嘌呤核苷红外图谱(IR2)

  3. 6-巯基鸟嘌呤核苷核磁图(1HNMR)

  4. 6-巯基鸟嘌呤核苷核磁图(13CNMR)

  5. 6-巯基鸟嘌呤核苷质谱(MS)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UP0200000
CHEMICAL NAME :
9H-Purine-6-thiol, 2-amino-9-beta-D-ribofuranosyl-
CAS REGISTRY NUMBER :
85-31-4
LAST UPDATED :
199410
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C10-H13-N5-O4-S
MOLECULAR WEIGHT :
299.34
WISWESSER LINE NOTATION :
T56 BN DN FN HNJ GZ ISH D- BT5OTJ CQ DQ E1Q

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ADTEAS Advances in Teratology. (New York, NY) V.1-5, 1966-72. Discontinued. Volume(issue)/page/year: 3,181,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
156 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. (Bethesda, MD 20205) Volume(issue)/page/year: JAN1986
TYPE OF TEST :
LD10 - Lethal Dose
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1700 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PMDCAY Progress in Medical Chemistry. (Elsevier Science Pub. Co., Inc., 52 Vanderbilt Ave., New York, NY 10017) V.1- 1961- Volume(issue)/page/year: 7,69,1970 *** REVIEWS *** TOXICOLOGY REVIEW 32XPAD "Teratology," Berry, C.L., and D.E. Poswillo, eds., New York, Springer, 1975 Volume(issue)/page/year: -,49,1975
毒理学数据:

急性毒性:

大鼠腹腔LD50200mg/kg

小鼠腹腔LD50156mg/kg;小鼠LD101700mg/kg

MSDS 展开↓

Name: 2-Amino-6-Mercaptopurine-9-D-Riboside Hydrate 99% Material Safety Data Sheet
Synonym: Guanosine, 6-Thio-; 6-Mercaptoguanosine
CAS: 85-31-4
Section 1 - Chemical Product   MSDS Name:2-Amino-6-Mercaptopurine-9-D-Riboside Hydrate 99% Material Safety Data Sheet
Synonym:Guanosine, 6-Thio-; 6-Mercaptoguanosine

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
85-31-4 2-Amino-6-Mercaptopurine-9-D-Riboside, 99 201-597-2
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Mercaptans may cause nausea and headache. Exposure to high concentrations of mercaptans can produce unconsciousness with cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), cold extremities and rapid pulse.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Exposure to high concentrations of mercaptans can produce unconsciousness with cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), cold extremities and rapid pulse. Mercaptans may cause nausea and headache.
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:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 85-31-4: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 230.00 - 231.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H13N5O4S.xH2O
Molecular Weight: 299.29

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 85-31-4: UP0200000 LD50/LC50:
Not available.
Carcinogenicity:
2-Amino-6-Mercaptopurine-9-D-Riboside, Hydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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
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 24/25 Avoid contact with skin and eyes.
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# 85-31-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 85-31-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 85-31-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2934999090

概述:
2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据


五、分子性质数据:

1、   摩尔折射率:67.28

2、   摩尔体积(m3/mol):136.8

3、   等张比容(90.2K):441.6

4、   表面张力(dyne/cm):108.4

5、   极化率10-24cm3):26.67

计算化学数据


1、  疏水参数计算参考值(XlogP):-0.6

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:2

5、  互变异构体数量:3

6、  拓扑分子极性表面积(TPSA):140

7、  重原子数量:20

8、  表面电荷:-1

9、  复杂度:367

10、 同位素原子数量:0

11、 确定原子立构中心数量:4

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:1

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