sodium 2-[(Z)-(phenylmethylidene)amino]propanoate

• ChemBase ID: 801385
• Molecular Formular: C10H10NNaO2
• Molecular Mass: 199.18167
• Monoisotopic Mass: 199.06092285
• SMILES: C(=O)(C(C)/N=C\c1ccccc1)[O-].[Na+]
• Canonical SMILES: CC(C(=O)[O-])/N=C\c1ccccc1.[Na+]
• InChI: InChI=1S/C10H11NO2.Na/c1-8(10(12)13)11-7-9-5-3-2-4-6-9;/h2-8H,1H3,(H,12,13);/q;+1/p-1/b11-7-
• InChIKey: UEYDEAGOZCQQKT-AJULUCINSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(Z)-(phenylmethylidene)amino]propanoate
• IUPAC Traditional name: sodium 2-[(Z)-(phenylmethylidene)amino]propanoate
• Synonyms: SODIUM (2R)-2-([(1Z)-PHENYLMETHYLENE]AMINO)PROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 3.3637247
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49568704
• LogD (pH = 7.4): -1.1545234
• Log P: 1.3770136
• Molar Refractivity: 61.0114 cm^3
• Polarizability: 18.811773 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%