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

• ChemBase ID: 798216
• Molecular Formular: C21H23N2NaO6S
• Molecular Mass: 454.47189
• Monoisotopic Mass: 454.11745175
• SMILES: N12C(C(SC1C(C2=O)NC(=O)c1c2ccccc2ccc1OCC)(C)C)C(=O)[O-].[Na+].O
• Canonical SMILES: CCOc1ccc2c(c1C(=O)NC1C(=O)N3C1SC(C3C(=O)[O-])(C)C)cccc2.O.[Na+]
• InChI: InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1
• InChIKey: OCXSDHJRMYFTMA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-(2-ethoxynaphthalene-1-amido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate
• IUPAC Traditional name: sodium 6-(2-ethoxynaphthalene-1-amido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate
• Synonyms: sodium (2s,5r,6r)-6-((2-ethoxyNaphthalene-1-carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate hydrate

Database IDs

• CAS Number: 7177-50-6

CALCULATED PROPERTIES

• Acid pKa: 3.309409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11520103
• LogD (pH = 7.4): -1.1349657
• Log P: 2.289126
• Molar Refractivity: 118.9755 cm^3
• Polarizability: 42.997944 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%