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Benfotiamine
CAS: 22457-89-2 | C19H23N4O6PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22457-89-2
Molecular Formula:
C19H23N4O6PS
Molecular Mass:
466.46 g/mol
Names and Synonyms:
Benfotiamine
Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester
Benzoic acid, thio-, S-ester with N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide dihydrogen phosphate (ester)
Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl] ester
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)-, S-benzoate O-(dihydrogen phosphate)
N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate
Benfotiamine
Benzoylthiamine monophosphate
Benzoylthiamine O-monophosphate
S-Benzoylthiamine monophosphate
S-Benzoylthiamine O-monophosphate
Biotamin
BTMP
Nitanevril
Neurostop
Vitanevril
Berdi
Betivina
Bietamine
Tabiomyl
Benfothiamine
8088CB
Milgamma
Identifiers:
SMILES:
CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)[nH]c1=N
InChI:
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)
Key Properties
Melting Point
165 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.46 g/mol | CAS Common Chemistry |
| 466.4560000000002 g/mol | RDKit | |
| 466.10759208600007 g/mol | RDKit | |
| Canonical SMILES | O=CN(C(=C(SC(=O)C=1C=CC=CC1)CCOP(=O)(O)O)C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=BTNNPSLJPBRMLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C (decomp) | CAS Common Chemistry |
| Name | Benfotiamine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 156.67000000000002 Ų | RDKit |
| LogP | 2.4604899999999987 | RDKit |
| Molar Refractivity | 114.46300000000002 | RDKit |
