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| CAS No.: | 22457-89-2 |
|---|---|
| Name: | Benzenecarbothioicacid,S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl]ester |
| Article Data: | 10 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C19H23N4O6PS |
| Molecular Weight: | 466.455 |
| Synonyms: | Benzenecarbothioicacid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl]ester (9CI);Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)-,S-benzoate O-(dihydrogen phosphate) (8CI);8088CB;BTMP;Benzoylthiamine O-monophosphate;Berdi;Betivina;Biotamin;Milgamma;Neurostop;Nitanevril;S-BenzoylthiamineO-monophosphate;Tabiomyl;Vitanevril; |
| EINECS: | 245-013-4 |
| Density: | 1.444 g/cm3 |
| Melting Point: | 165 °C |
| Boiling Point: | 745.1 °C at 760 mmHg |
| Flash Point: | 404.4 °C |
| Solubility: | soluble in water |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | N/A |
| PSA: | 191.05000 |
| LogP: | 3.84720 |
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The IUPAC name of Benfotiamine S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate. With the CAS registry number 22457-89-2, it is also named as S-Benzoylthiamine O-monophosphate. The classification codes are Adjuvants, immunologic; Chelating agents; Drug / Therapeutic Agent; Immunologic Factors. Additionally, it is white crystalline powder which is soluble in water. Benfotiamine is a synthetic S-acyl derivative of thiamine (vitamin B1).
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.91; (4)ACD/LogD (pH 7.4): -2.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.645; (13)Molar Refractivity: 117.14 cm3; (14)Molar Volume: 322.9 cm3; (15)Polarizability: 46.44×10-24 cm3; (16)Surface Tension: 73.3 dyne/cm; (17)Enthalpy of Vaporization: 114.01 kJ/mol; (18)Vapour Pressure: 2.55E-23 mmHg at 25°C; (19)Rotatable Bond Coun: 10; (20)Tautomer Count: 3; (21)Exact Mass: 466.107592; (22)MonoIsotopic Mass: 466.107592; (23)Topological Polar Surface Area: 181; (24)Heavy Atom Count: 31.
Uses of Benfotiamine: It is mainly used as an "anti-AGE" supplement. When combined with pyridoxine hydrochloride, it is used to treat patients with nerve damage and nerve pain such as sciatica. In addition, benfotiamine is also effective for the treatment of diabetic retinopathy, neuropathy, and nephropathy.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=P(O)(O)OCCC(SC(=O)c1ccccc1)=C(N(C=O)Cc2cnc(nc2N)C)C
2. InChI:InChI=1/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)
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 2200mg/kg (2200mg/kg) | "Modern Pharmaceuticals of Japan, III," Tokyo, Japan Pharmaceutical, Medical and Dental Suppl Exporters' Assoc., 1968Vol. -, Pg. 78, 1968. | |
| mouse | LD50 | oral | 15gm/kg (15000mg/kg) | Drugs in Japan Vol. 6, Pg. 781, 1982. |
