Introduction：Basic information about CAS 137-86-0|Octotiamine, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Octotiamine |
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| CAS Number | 137-86-0 | Molecular Weight | 544.75100 |
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| Density | 1.268g/cm3 | Boiling Point | 722ºC at 760mmHg |
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| Molecular Formula | C23H36N4O5S3 | Melting Point | / |
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| MSDS | / | Flash Point | 390.5ºC |
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Names
| Name | methyl 6-acetylsulfanyl-8-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate |
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| Synonym | More Synonyms |
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Octotiamine BiologicalActivity
| Description | Octotiamine (TATD) is a vitamin B1 analogue, a component of vitamin complex. Octotiamine can be used for the research of vitamin B1 deficiency[1]. |
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| Related Catalog | Research Areas >>OthersSignaling Pathways >>Others >>Others |
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| References | [1]. Federico Luzi,et al. Rapid one-pot radiosynthesis of [carbonyl 11C]formamides from primary amines and [11C]CO2. EJNMMI Radiopharmacy and Chemistry volume 5, Article number: 20 (2020). |
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Chemical & Physical Properties
| Density | 1.268g/cm3 |
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| Boiling Point | 722ºC at 760mmHg |
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| Molecular Formula | C23H36N4O5S3 |
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| Molecular Weight | 544.75100 |
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| Flash Point | 390.5ºC |
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| Exact Mass | 544.18500 |
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| PSA | 211.61000 |
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| LogP | 5.30980 |
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| Vapour Pressure | 7.03E-22mmHg at 25°C |
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| Index of Refraction | 1.595 |
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| InChIKey | VJTXQHYNRDGLON-LTGZKZEYSA-N |
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| SMILES | COC(=O)CCCCC(CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- RH0353000
- CHEMICAL NAME :
- Octanoic acid, 6-(acetylthio)-8-((2-(((4-amino-2-methyl-5-pyrimidiny l)methyl)formylamino) -1- (2-hydroxyethyl)-1-propenyl)dithio)-, methyl ester
- CAS REGISTRY NUMBER :
- 137-86-0
- BEILSTEIN REFERENCE NO. :
- 0772547
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C23-H36-N4-O5-S3
- MOLECULAR WEIGHT :
- 544.81
- WISWESSER LINE NOTATION :
- T6N CNJ B1 DZ E1NVHY1&UY2QSS2YSV1&4VO1
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2590 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: 6,159,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 522 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: 6,159,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1410 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: 6,159,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 399 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: 6,159,1982
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Synonyms
| Neuvitan |
| octotiamine |
| Gerstop |
| Gerostop |
