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Name |
Ceftezole |
EINECS | N/A |
CAS No. | 26973-24-0 | Density | 2.09 g/cm3 |
PSA | 234.93000 | LogP | -0.61570 |
Solubility | N/A | Melting Point |
155 °C (dec.) |
Formula | C13H12N8O4S3 | Boiling Point | N/A |
Molecular Weight | 440.487 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | 28-36/37-45-61 | Risk Codes | 21/22-26-50/53 |
Molecular Structure | Hazard Symbols | T+,N | |
Synonyms |
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-,(6R,7R)- (9CI);5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-,(6R-trans)-;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,8-oxo-7-[2-(1H-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-(8CI);CG-B 3Q;CTZ;Ceftezol;FR 10123; |
Article Data | 4 |
The Ceftezole, with CAS registry number 26973-24-0, has the systematic name of (6R,7R)-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. And the chemical formula of this chemical is C13H12N8O4S3.
Physical properties of Ceftezole: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.98; (4)ACD/LogD (pH 7.4): -2.84; (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: 12; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 215.14 Å2; (13)Index of Refraction: 2.003; (14)Molar Refractivity: 105.33 cm3; (15)Molar Volume: 210.2 cm3; (16)Polarizability: 41.75×10-24cm3; (17)Surface Tension: 119.4 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)Cn3nnnc3)CSc4nncs4)C(=O)O
(2)InChI: InChI=1/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1
(3)InChIKey: DZMVCVMFETWNIU-LDYMZIIABU
(4)Std. InChI: InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1
(5)Std. InChIKey: DZMVCVMFETWNIU-LDYMZIIASA-N