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

• ChemBase ID: 17453
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(ccc(c1)C(=O)O)OC)NCc1ccncc1
• Canonical SMILES: COc1ccc(cc1NCc1ccncc1)C(=O)O
• InChI: InChI=1S/C14H14N2O3/c1-19-13-3-2-11(14(17)18)8-12(13)16-9-10-4-6-15-7-5-10/h2-8,16H,9H2,1H3,(H,17,18)
• InChIKey: VOGBNCKCGRAYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07611201
• PubChem SID: 160980760
• PubChem CID: 6484552

CALCULATED PROPERTIES

• Acid pKa: 4.7708316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.76683694
• LogD (pH = 7.4): -0.8512255
• Log P: 0.8905272
• Molar Refractivity: 72.4269 cm^3
• Polarizability: 26.855028 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