Basic information
- CAS
22457-89-2- Standard SMILES
CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N- InChIKey
BTNNPSLJPBRMLZ-UHFFFAOYSA-N- Molecular formula
- C19H23N4O6PS
- Average molar mass
- 466.4 g/mol
- Monoisotopic mass
- 466.10759264
Names & identifiers
- Preferred name
- Benfotiamine (INN:DCF:JAN)
- IUPAC
- S-[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
- English name
- Benfotiamine
- Molecular formula
- C19H23N4O6PS
- Molecular weight
- 466.45
Names & synonyms
Benfotiamine [INN:DCF:JAN]Benfotiamine (INN:DCF:JAN)RefChem:1077791BerdiS-Benzoylthiamine-O-monophosphateC19H23N4O6PSNitanevrilVitanevrilBetivinaNeurostopTabiomylFoti
Show more names
btmpBenfothiamineS-BENZOYLTHIAMINE O-MONOPHOSPHATEbenzoylthiamineo-monophosphateBenfotiamine (S-Benzoylthiamine O-Monophosphate)Thiobenzoic acid S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl]MilgaMMa8088c.b.
S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) benzothioateUNII-Y92OUS2H9BBenfotiaminum [INN-Latin]Benfotiamina [INN-Spanish]Thiamine monophosphate benzoyls4798EINECS 245-013-4CB 8088
Database identifiers
- CAS
22457-89-2- PubChem CID
- 2320
- DTXSID
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 697
Physicochemical properties
- Melting point
- 165 C · 165 C
- Boiling point
- 745.1 · 745.1±70.0 °C(Predicted)
- Density
- 1.444 · 1.444±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Aqueous Acid (Slightly), DMSO (Heated, Sonicated)
- form
- Solid
- pka
- 1.84 · 1.84±0.10(Predicted)
- color
- White to Off-White
- Merck
- 14 · 14,1041
- Stability
- Hygroscopic
- InChIKey
- BTNNPSLJPBRMLZ-GHRIWEEISA-N
- SMILES
- C(C1=CN=C(C)N=C1N)N(C=O)C(C)=C(CCOP(O)(O)=O)SC(C1C=CC=CC=1)=O
- LogP
- -2.814 · -2.814 (est)
- CAS DataBase Reference
- 22457 · 22457-89-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 92 OUS2H9B · Y92OUS2H9B
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- rtecs
- DH6910000
- hs_code
- 2933.59.8000
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesS-Benzoylthiamine O-monophosphate has been used to determine its effect on ischemia and reperfusion in skeletal muscles of rat.
UsesVitamin B1 analog. Synthetic S-acyl derivative of Thiamine (T344185).
General DescriptionS-Benzoylthiamine O-monophosphate (Benfotiamine) is an amphiphilic S-acyl thiamine derivative. It is a lipid-soluble vitamin. Benfotiaminecontains a thiazole ring. Benfotiamine has a greater bioavailability than thiamine.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山东天微医药科技有限公司+86-18653895227 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]
Hebei Yanxi Chemical Co., Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…