2-[(4-aminophenyl)formamido]acetic acid sodium

• ChemBase ID: 133681
• Molecular Formular: C9H10N2NaO3
• Molecular Mass: 217.17707
• Monoisotopic Mass: 217.05891147
• SMILES: c1cc(ccc1C(=O)NCC(=O)O)N.[Na]
• 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)
• InChIKey: QSNFMORCYWCZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)formamido]acetic acid sodium
• IUPAC Traditional name: aminohippurate sodium
• Synonyms: N-(p-Aminobenzoyl)glycine; p-Aminohippuric acid sodium salt; 对氨基马尿酸 钠盐

Database IDs

• CAS Number: 94-16-6
• EC Number: 202-309-8
• MDL Number: MFCD00044689
• PubChem SID: 24890806; 162227958
• PubChem CID: 16218900

CALCULATED PROPERTIES

• Acid pKa: 2.7016792
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.096073
• LogD (pH = 7.4): -3.5996192
• Log P: -1.0117887
• Molar Refractivity: 50.8181 cm^3
• Polarizability: 18.569841 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter