sodium 2-[(4-aminophenyl)formamido]acetate

• ChemBase ID: 111278
• Molecular Formular: C9H9N2NaO3
• Molecular Mass: 216.16913
• Monoisotopic Mass: 216.05108644
• SMILES: [Na+].Nc1ccc(cc1)C(=O)NCC(=O)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)N)NCC(=O)[O-].[Na+]
• InChI: InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1
• InChIKey: UNZMYCAEMNVPHX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-aminophenyl)formamido]acetate
• IUPAC Traditional name: potassium N-(p-aminobenzoyl)aminoacetate; sodium N-(p-aminobenzoyl)aminoacetate
• Synonyms: SODIUM p-AMINOHIPPURATE; SodiuM 4-aMinohippurate hydrate

Database IDs

• CAS Number: 94-16-6
• PubChem SID: 162096770
• PubChem CID: 443971

CALCULATED PROPERTIES

• Acid pKa: 2.7016902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.096073
• LogD (pH = 7.4): -3.5996192
• Log P: -1.0117944
• Molar Refractivity: 61.6552 cm^3
• Polarizability: 18.455088 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sodium