3-[(2-nitrophenyl)amino]propanoic acid

• ChemBase ID: 253243
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1c(NCCC(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)CCNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c12-9(13)5-6-10-7-3-1-2-4-8(7)11(14)15/h1-4,10H,5-6H2,(H,12,13)
• InChIKey: WXDJJDQJGGOPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-nitrophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-nitrophenyl)amino]propanoic acid
• Synonyms: 3-[(2-nitrophenyl)amino]propanoic acid

Database IDs

• CAS Number: 38584-58-6
• MDL Number: MFCD00622922
• PubChem SID: 164309153
• PubChem CID: 3090203

CALCULATED PROPERTIES

• Acid pKa: 3.4916089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2489097
• LogD (pH = 7.4): -1.6269215
• Log P: 1.7510042
• Molar Refractivity: 54.3605 cm^3
• Polarizability: 19.483677 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.84

Product Information

• Purity: 95%