sodium 3,3-dimethyl-7-oxo-6-(3-oxo-3-phenoxy-2-phenylpropanamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 796446
• Molecular Formular: C23H21N2NaO6S
• Molecular Mass: 476.47741
• Monoisotopic Mass: 476.10180168
• SMILES: [Na+].CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)[O-]
• Canonical SMILES: O=C(C(C(=O)Oc1ccccc1)c1ccccc1)NC1C(=O)N2C1SC(C2C(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1
• InChIKey: JXSBZDNBNJTHBJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,3-dimethyl-7-oxo-6-(3-oxo-3-phenoxy-2-phenylpropanamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium 3,3-dimethyl-7-oxo-6-(3-oxo-3-phenoxy-2-phenylpropanamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• Synonyms: Carfecillin sodiuM

Database IDs

• CAS Number: 21649-57-0

CALCULATED PROPERTIES

• Acid pKa: 3.287906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.424883
• LogD (pH = 7.4): -0.80944014
• Log P: 2.6192093
• Molar Refractivity: 126.2033 cm^3
• Polarizability: 45.41821 Å^3
• Polar Surface Area: 115.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%