sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

• ChemBase ID: 287132
• Molecular Formular: C19H16N5NaO7S3
• Molecular Mass: 545.54441
• Monoisotopic Mass: 545.01095516
• SMILES: O=C(C1=C(CSC(=O)c2ccco2)CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/c1csc(N)n1)[O-].[Na+]
• Canonical SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSC(=O)c1ccco1.[Na+]
• InChI: InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1
• InChIKey: RFLHUYUQCKHUKS-JUODUXDSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• IUPAC Traditional name: sodium (6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• Synonyms: Ceftiofur sodium salt

Database IDs

• CAS Number: 104010-37-9
• MDL Number: MFCD00511094
• PubChem SID: 180672663
• PubChem CID: 23671563

CALCULATED PROPERTIES

• Acid pKa: 2.8336954
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.4857522
• LogD (pH = 7.4): -2.4443562
• Log P: -0.4283595
• Molar Refractivity: 135.3517 cm^3
• Polarizability: 46.928246 Å^3
• Polar Surface Area: 180.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%