3-[(4-nitrophenyl)formamido]propanoic acid

• ChemBase ID: 797456
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: N(CCC(=O)O)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)
• InChIKey: PDTLZWITKYGYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-nitrophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(4-nitrophenyl)formamido]propanoic acid
• Synonyms: N-(4-Nitrobenzoyl)-beta-alanine

Database IDs

• CAS Number: 59642-21-6

CALCULATED PROPERTIES

• Acid pKa: 3.256344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.521676
• LogD (pH = 7.4): -2.7324488
• Log P: 0.7025424
• Molar Refractivity: 57.1376 cm^3
• Polarizability: 21.252197 Å^3
• Polar Surface Area: 109.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%