Basic information
- CAS
137-86-0- Standard SMILES
COC(=O)CCCCC(CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O- InChIKey
VJTXQHYNRDGLON-UHFFFAOYSA-N- Molecular formula
- C23H36N4O5S3
- Average molar mass
- 544.8 g/mol
- Monoisotopic mass
- 544.18478378
Names & identifiers
- Preferred name
- TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfide
- IUPAC
- methyl 6-acetylsulfanyl-8-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]octanoate
- English name
- Octotiamine
- Molecular formula
- C23H36N4O5S3
- Molecular weight
- 544.75
Names & synonyms
TATD; Thiamine 8-(methyl 6-acetyldihydrothioctate) disulfideSCHEMBL182117orb1744530NS00126001neuvitangerostopoctiamineOctotiamineOctotiamina [INN-Spanish]Thiamine Impurity 16（Octotiamine）S-(3-Acetylthio-7-carbomethoxyheptylthio)thiamineThiamine 8-(methyl 6-acetyldihydrothioctate) disulfide
Show more names
Thiamine(7-methoxycarbonyl-3-acetylthioheptyl) disulfide2-[(8R)-1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethylamine
Database identifiers
- CAS
137-86-0- PubChem CID
- 4582
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 212 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 18
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 698
Physicochemical properties
- Melting point
- 106 · 106-109°
- Boiling point
- 722.003 · 722.003±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.1973 · 1.1973 (rough estimate)
- refractive index
- 1.596 · 1.5960 (estimate)
- pka
- 14.427 · 14.427±0.10(predicted)
- FDA UNII
- 1 Q7096GA · UN1Q7096GA
Chemistry & industry
Applications
UsesOctotiamine is a derivative of Vitamin B1, and is an inhibitor of 11β-hydroxysteroid dehydrogenase.
Suppliers7 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
武汉易谊化学科技有限公司0711-3617768 13308685235 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…