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| CAS No.: | 61622-34-2 |
|---|---|
| Name: | Cefotiam |
| Molecular Structure: | |
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| Formula: | C18H23N9O4S3 |
| Molecular Weight: | 525.637 |
| 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-,(6R-trans)-;CGP 14221E;SCE 963;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-, (6R,7R)- (9CI); |
| Density: | 1.803 g/cm3 |
| Boiling Point: | 843℃ |
| Flash Point: | >110°(230°F) |
| Solubility: | Soluble in water |
| Hazard Symbols: |
 Xi
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| PSA: | 251.30000 |
| LogP: | 0.25680 |
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Specification
The Tiropramide hydrochloride, with the CAS registry number 61622-34-2, is also known as 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-,(6R-trans)-. This chemical's molecular formula is C18H23N9O4S3 and molecular weight is 525.63. What's more, its systematic name is (6R,7R)-7-{[(2-Amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. Its classification codes are: (1)Anti-Bacterial Agents; (2)Anti-Infective Agents; (3)Drug / Therapeutic Agent. Cefotiam is a parenteral second-generation cephalosporin antibiotic. It has broad spectrum activity against Gram positive and Gram negative bacteria. As a beta-lactam, its bactericidal activity results from the inhibition of cell wall synthesis via affinity for penicillin-binding proteins.
Physical properties of Tiropramide hydrochloride are: (1)ACD/LogP: 0.229; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2.28; (4)ACD/LogD (pH 7.4): -2.36; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 13; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 251.3 Å2; (13)Index of Refraction: 1.855; (14)Molar Refractivity: 130.83 cm3; (15)Molar Volume: 291.559 cm3; (16)Polarizability: 51.865×10-24cm3; (17)Surface Tension: 88.7 dyne/cm; (18)Density: 1.803 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)Cc3nc(sc3)N)CSc4nnnn4CCN(C)C)C(=O)O
(2)Std. InChI: InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
(3)Std. InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 3840mg/kg (3840mg/kg) | Japanese Journal of Antibiotics. Vol. 35, Pg. 296, 1982. | |
| mouse | LD50 | subcutaneous | 7800mg/kg (7800mg/kg) | Japanese Journal of Antibiotics. Vol. 35, Pg. 296, 1982. |