CAS No.97468-37-6,CEPHAPIRIN BENZATHINE (100 MG) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	97468-37-6
Name:	CEPHAPIRIN BENZATHINE (100 MG)

Formula:	C₅₀H₅₄N₈O₁₂S₄
Molecular Weight:	1087.2702
Synonyms:	Cephapirin benzathine [USAN];5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-(((4-pyridinylthio)acetyl)amino)-, (6R-trans)-, compd. with N,N;? Cephapirin benzathine;
EINECS:	619-270-1
Boiling Point:	783.9 °C at 760 mmHg
Flash Point:	427.9 °C
PSA:	384.04000
LogP:	5.85500

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Specification

The Cephapirin benzathine, with CAS registry number 97468-37-6, has the systematic name of 97468-37-6, has the systematic name of (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid - N,N'-dibenzylethane-1,2-diamine (2:1). And the chemical formula of this chemical is C₅₀H₅₄N₈O₁₂S₄.

Physical properties of Cephapirin benzathine: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 9; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 156.71 Å²; (7)Flash Point: 427.9 °C; (8)Enthalpy of Vaporization: 119.63 kJ/mol; (9)Boiling Point: 783.9 °C at 760 mmHg; (10)Vapour Pressure: 6.98E-26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)CSc3ccncc3)COC(=O)C)C(=O)O.O=C(O)\C1=C(/COC(=O)C)CS[C@H]3N1C(=O)[C@H]3NC(=O)CSc2ccncc2.c1ccccc1CNCCNCc2ccccc2
(2)InChI: InChI=1/2C17H17N3O6S2.C16H20N2/c2*1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);1-10,17-18H,11-14H2/t2*13-,16-;/m11./s1
(3)InChIKey: JAHKOXGROZNHHG-RACYMRPCBH
(4)Std. InChI: InChI=1S/2C17H17N3O6S2.C16H20N2/c2*1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);1-10,17-18H,11-14H2/t2*13-,16-;/m11./s1
(5)Std. InChIKey: JAHKOXGROZNHHG-RACYMRPCSA-N