CAS No.26973-24-0,Ceftezole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	26973-24-0
Name:	Ceftezole
Article Data:	4

Formula:	C₁₃H₁₂N₈O₄S₃
Molecular Weight:	440.487
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;
Density:	2.09 g/cm³
Melting Point:	155 °C (dec.)
Hazard Symbols:	T+,N
Risk Codes:	21/22-26-50/53
Safety:	28-36/37-45-61
PSA:	234.93000
LogP:	-0.61570

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Specification

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 C₁₃H₁₂N₈O₄S_3.

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