CAS No.209467-52-7,Ceftobiprole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	209467-52-7
Name:	Ceftobiprole
Article Data:	5

Formula:	C₂₀H₂₂N₈O₆S₂
Molecular Weight:	534.577
Synonyms:	5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2Z)-(5-amino-1,2,4-thiadiazol-3-yl)(hydroxyimino)acetyl]amino]-8-oxo-3-[(E)-[(3'R)-2-oxo[1,3'-bipyrrolidin]-3-ylidene]methyl]-,(6R,7R)- (9CI);BAL 9141;BAL 9141-000;Ceftobiprole;Ro 63-9141;(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
Density:	2 g/cm³
PSA:	256.98000
LogP:	-0.26550

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Specification

The CAS registry number of Ceftobiprole is 209467-52-7. The IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,
4-thiadiazol-3-ylidene)-2-nitrosoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. In addition, the molecular formula is C₂₀H₂₂N₈O₆S₂ and the molecular weight is 534.57.

Physical properties about Ceftobiprole are:
(1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 14; (7)#H bond donors: 6; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 256.98 Å²; (10)Index of Refraction: 1.942; (11)Molar Refractivity: 127.8 cm³; (12)Molar Volume: 266.1 cm³; (13)Polarizability: 50.66 ×10^-24cm³; (14)Surface Tension: 108.9 dyne/cm; (15)Density: 2 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\O)/c5nc(sn5)N)SC3)C(=O)O)/C2=O
(2)InChI: InChI=1/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1
(3)InChIKey: VOAZJEPQLGBXGO-SDAWRPRTBE