3-nitro-4-[(pyridin-3-ylmethyl)amino]benzoic acid

• ChemBase ID: 49917
• Molecular Formular: C13H11N3O4
• Molecular Mass: 273.24414
• Monoisotopic Mass: 273.07495585
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCc1cnccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C13H11N3O4/c17-13(18)10-3-4-11(12(6-10)16(19)20)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2,(H,17,18)
• InChIKey: XISBJMWNSNWBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-[(pyridin-3-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 3-nitro-4-[(pyridin-3-ylmethyl)amino]benzoic acid
• Synonyms: 3-Nitro-4-[(3-pyridinylmethyl)amino]benzoic acid; 3-nitro-4-[(pyridin-3-ylmethyl)amino]benzoic acid

Database IDs

• CAS Number: 384855-46-3
• MDL Number: MFCD02221224
• PubChem SID: 162054680
• PubChem CID: 2892631

CALCULATED PROPERTIES

• Acid pKa: 4.2248874
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.88229537
• LogD (pH = 7.4): -0.78221166
• Log P: 1.3875895
• Molar Refractivity: 72.2842 cm^3
• Polarizability: 26.265144 Å^3
• Polar Surface Area: 105.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false