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

• ChemBase ID: 17451
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(c(cc(cc1)C(=O)O)C)NCc1ccncc1
• Canonical SMILES: Cc1cc(ccc1NCc1ccncc1)C(=O)O
• InChI: InChI=1S/C14H14N2O2/c1-10-8-12(14(17)18)2-3-13(10)16-9-11-4-6-15-7-5-11/h2-8,16H,9H2,1H3,(H,17,18)
• InChIKey: KOWIGDXCNHPVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07395216
• PubChem SID: 160980758
• PubChem CID: 6471268

CALCULATED PROPERTIES

• Acid pKa: 4.55114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2169251
• LogD (pH = 7.4): -0.4551803
• Log P: 1.4372265
• Molar Refractivity: 71.0049 cm^3
• Polarizability: 26.087563 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false