Basic information
- CAS
67-16-3- Standard SMILES
CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N- InChIKey
GFEGEDUIIYDMOX-UHFFFAOYSA-N- Molecular formula
- C24H34N8O4S2
- Average molar mass
- 562.7 g/mol
- Monoisotopic mass
- 562.21444394
Names & identifiers
- Preferred name
- Daisazin
- IUPAC
- N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide
- English name
- Thiamine disulfide
- Molecular formula
- C24H34N8O4S2
- Molecular weight
- 562.71
Names & synonyms
DaisazinSCHEMBL397373CHEMBL3188440DB-054994NS00078953Aneurine disulfide; N,N'-(disulfanediylbis(5-hydroxypent-2-ene-3,2-diyl))bis(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamide)TDSSSB1DaiominApren SNeolaminAlitia S
Show more names
FeidMin 5BISTHIAMINEAlgoneurina
Database identifiers
- CAS
67-16-3- PubChem CID
- 5432
- DTXSID
DTXSID6046890- ChEMBL
CHEMBL3188440
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 235 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 767
Physicochemical properties
- Melting point
- 177 ° · 177° with intense yellow coloration
- Boiling point
- 886.1 · 886.1±65.0 °C(Predicted)
- Density
- 1.1966 · 1.1966 (rough estimate)
- refractive index
- 1.74 · 1.7400 (estimate)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 14.1 · 14.10±0.10(Predicted)
- form
- Solid
- color
- White
- Merck
- 14 · 14,9297
- Major Application
- pharmaceutical small molecule
- InChIKey
- GFEGEDUIIYDMOX-YHARCJFQSA-N
- SMILES
- S(S\C(=C(\N(Cc2c(nc(nc2)C)N)C=O)/C)\CCO)\C(=C(\N(Cc1c(nc(nc1)C)N)C=O)/C)\CCO
- CAS DataBase Reference
- 67 · 67-16-3(CAS DataBase Reference)
- FDA UNII
- 8 K21YKL · UJV8K21YKL
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- rtecs
- LQ2715000
- hs_code
- 2936.22.0000
- Toxicity
- LD50 intravenous in mouse: 500mg/kg
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H332-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
UsesThiamine is a essential nutrient required for carbohydrate metabolism; also involved in nerve function. Biosynthesized by microorganisms and plants. Dietary sources include whole grains, meat products , vegetables, milk, legumes and fruit. Also present in rice husks and yeast. Converted in vivo to Thiamine diphosphate, a coenzyme in the decarboxylation of α-keto acids. Chronic deficiency may lead t o neurological impairment, bariberi, Wernicke-Korsakoff syndrome.
UsesThiamine disulfide is an antioxidant, inhibiting lipid peroxidation in rat liver microsomes and free radical oxidation of oleic acid in vitro. Thiamine disulfide has been explored as a potent inhibitor of HIV-1.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
河北贞田食品添加剂有限公司0319-5925599 13373390591
南京云志欣合生物科技有限公司18115209001 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
Hangzhou Pharma & Chem Co., Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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