4-[(3-nitropyridin-2-yl)amino]butanoic acid

• ChemBase ID: 42363
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: c1(c(nccc1)NCCCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O4/c13-8(14)4-2-6-11-9-7(12(15)16)3-1-5-10-9/h1,3,5H,2,4,6H2,(H,10,11)(H,13,14)
• InChIKey: WTHQDFIWIPIGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-nitropyridin-2-yl)amino]butanoic acid
• IUPAC Traditional name: 4-[(3-nitropyridin-2-yl)amino]butanoic acid
• Synonyms: 4-[(3-Nitro-2-pyridinyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD00793101
• PubChem SID: 162047126
• PubChem CID: 2764382

CALCULATED PROPERTIES

• Acid pKa: 3.3797412
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.81808925
• LogD (pH = 7.4): -2.020495
• Log P: 1.0157557
• Molar Refractivity: 57.2721 cm^3
• Polarizability: 20.475803 Å^3
• Polar Surface Area: 108.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%