- Cefotiam
- Cefotiam hexetil hydrochloride
- Cefotiam hydrochloride
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| Name |
Cefotiam hexetil hydrochloride |
EINECS | N/A |
| CAS No. | 95789-30-3 | Density | 1.8g/cm3 |
| PSA | 275.83000 | LogP | 4.15130 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C27H39Cl2N9O7S3 | Boiling Point | 980.8 °C at 760 mmHg |
| Molecular Weight | 525.6281 | Flash Point | 546.9 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester, dihydrochloride, (6R-(6-alpha,7-beta))-;1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(2-dimethylaminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrochloride;Cefotiam hexetil hydrochloride (JP14);Pansporin-T (TN);Pansporin-T;CTM-HE;SCE 2174;Cefotiam hexetil hydrochloride; |
Cefotiam hexetil hydrochloride Specification
The CAS register number of Cefotiam hexetil hydrochloride is 95789-30-3. It also can be called as (6R-(6-alpha,7-beta))-7-(((2-Amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester dihydrochloride and the IUPAC name about this chemical is 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(2-dimethylaminoethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrochloride. The molecular formula about this chemical is C27H37N9O7S3.2(HCl) and the molecular weight is 768.76. Classification code about this chemical are Drug / Therapeutic Agent and Reproductive Effect.
Physical properties about Cefotiam hexetil hydrochloride are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 16; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 16; (6)Polar Surface Area: 275.83Å2; (7)Flash Point: 546.9 °C; (8)Enthalpy of Vaporization: 145.49 kJ/mol; (9)Boiling Point: 980.8 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2csc(N)n2)CSc4nnnn4CCN(C)C)C(=O)OC(C)OC(=O)OC5CCCCC5
(2)InChI: InChI=1/C27H37N9O7S3.ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);1H/t15?,20-,23-;/m1./s1
(3)InChIKey: HXCPCXZEHGGNIV-UCYVGVNQBX
(4)Std. InChI: InChI=1S/C27H37N9O7S3.ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);1H/t15?,20-,23-;/m1./s1
(5)Std. InChIKey: HXCPCXZEHGGNIV-UCYVGVNQSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD | unreported | > 1gm/kg (1000mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 32, Pg. 1770, 1990. |
| mouse | LD50 | intraperitoneal | 1150mg/kg (1150mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION LIVER: OTHER CHANGES | Oyo Yakuri. Pharmacometrics. Vol. 35, Pg. 179, 1988. |
| mouse | LD50 | oral | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. -, Pg. 564, 1990. | |
| mouse | LD50 | subcutaneous | > 2gm/kg (2000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 35, Pg. 179, 1988. | |
| rat | LD50 | intraperitoneal | 1470mg/kg (1470mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION LIVER: OTHER CHANGES | Oyo Yakuri. Pharmacometrics. Vol. 35, Pg. 179, 1988. |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. -, Pg. 564, 1990. | |
| rat | LD50 | subcutaneous | > 2gm/kg (2000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 35, Pg. 179, 1988. |
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