3-[(3-nitropyridin-2-yl)amino]propanoic acid

• ChemBase ID: 41504
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: c1ccnc(c1[N+](=O)[O-])NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O4/c12-7(13)3-5-10-8-6(11(14)15)2-1-4-9-8/h1-2,4H,3,5H2,(H,9,10)(H,12,13)
• InChIKey: BKZGYOUKDXPUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-nitropyridin-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(3-nitropyridin-2-yl)amino]propanoic acid
• Synonyms: 3-[(3-Nitro-2-pyridinyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD05256127
• PubChem SID: 162046267
• PubChem CID: 3808812

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2604679
• LogD (pH = 7.4): -2.3362484
• Log P: 0.66108155
• Molar Refractivity: 52.5171 cm^3
• Polarizability: 18.66383 Å^3
• Polar Surface Area: 108.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.2662835

PROPERTIES

Physical Property

• Melting Point: 148 - 151 °C; 148-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%