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

• ChemBase ID: 17456
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(ccc(c1)C(=O)O)OC)NCc1cccnc1
• Canonical SMILES: COc1ccc(cc1NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C14H14N2O3/c1-19-13-5-4-11(14(17)18)7-12(13)16-9-10-3-2-6-15-8-10/h2-8,16H,9H2,1H3,(H,17,18)
• InChIKey: ROOPRDHQLJWLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(pyridin-3-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(pyridin-3-ylmethyl)amino]benzoic acid
• Synonyms: 4-Methoxy-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD07186486
• PubChem SID: 160980763
• PubChem CID: 3162138

CALCULATED PROPERTIES

• Acid pKa: 5.2839966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7979895
• LogD (pH = 7.4): -0.8590351
• Log P: 0.9676545
• Molar Refractivity: 72.4269 cm^3
• Polarizability: 26.855276 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false