3-nitro-4-{[1-(pyridin-2-yl)ethyl]amino}benzoic acid

• ChemBase ID: 262504
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: c1([N+](=O)[O-])c(NC(c2ncccc2)C)ccc(c1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NC(c1ccccn1)C)C(=O)O
• InChI: InChI=1S/C14H13N3O4/c1-9(11-4-2-3-7-15-11)16-12-6-5-10(14(18)19)8-13(12)17(20)21/h2-9,16H,1H3,(H,18,19)
• InChIKey: ZEAWEKYCJCHJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-{[1-(pyridin-2-yl)ethyl]amino}benzoic acid
• IUPAC Traditional name: 3-nitro-4-{[1-(pyridin-2-yl)ethyl]amino}benzoic acid
• Synonyms: 3-nitro-4-{[1-(pyridin-2-yl)ethyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD12913182
• PubChem SID: 164318414
• PubChem CID: 43396230

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.0762224
• Log P: 2.6254046
• Molar Refractivity: 77.2601 cm^3
• Polarizability: 28.093239 Å^3
• Polar Surface Area: 108.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.3801193
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6695559

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%