3-[(2,4-dinitrophenyl)amino]propanoic acid

• ChemBase ID: 131502
• Molecular Formular: C9H9N3O6
• Molecular Mass: 255.18426
• Monoisotopic Mass: 255.04913502
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O6/c13-9(14)3-4-10-7-2-1-6(11(15)16)5-8(7)12(17)18/h1-2,5,10H,3-4H2,(H,13,14)
• InChIKey: XSSZEVXYIHNWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dinitrophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2,4-dinitrophenyl)amino]propanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-β-alanine; DNP-β-alanine

Database IDs

• CAS Number: 3185-97-5
• MDL Number: MFCD00038468
• PubChem SID: 162225780; 24894081
• PubChem CID: 4100851

CALCULATED PROPERTIES

• Acid pKa: 2.734557
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0062062
• LogD (pH = 7.4): -1.8078414
• Log P: 1.6909884
• Molar Refractivity: 61.6852 cm^3
• Polarizability: 21.5508 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3