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

• ChemBase ID: 295370
• Molecular Formular: C9H11N2NaO4
• Molecular Mass: 234.18441
• Monoisotopic Mass: 234.06165112
• SMILES: c1cc(ccc1C(=O)NCC(=O)[O-])N.O.[Na+]
• Canonical SMILES: O=C(c1ccc(cc1)N)NCC(=O)[O-].O.[Na+]
• InChI: InChI=1S/C9H10N2O3.Na.H2O/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);;1H2/q;+1;/p-1
• InChIKey: NHEPGWSIUUSKAY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-aminophenyl)formamido]acetate hydrate
• IUPAC Traditional name: sodium N-(p-aminobenzoyl)aminoacetate hydrate
• Synonyms: 4-Aminohippuric acid sodium salt hydrate; Sodium 4-aminohippurate hydrate; 4-氨基马尿酸钠水合物

Database IDs

• CAS Number: 94-16-6
• EC Number: 202-309-8
• MDL Number: MFCD00150723
• PubChem SID: 180680901
• PubChem CID: 24211921

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

Physical Property

• Melting Point: 123-127°C

Safety Information

• RTECS: MR8157200
• TSCA Listed: 否

Product Information

• Purity: 98%