4-{[(pyridin-4-yl)amino]methyl}benzoic acid

• ChemBase ID: 261090
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: C(=O)(c1ccc(CNc2ccncc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CNc1ccncc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h1-8H,9H2,(H,14,15)(H,16,17)
• InChIKey: ZJJLFCGQWMKQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(pyridin-4-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 4-[(pyridin-4-ylamino)methyl]benzoic acid
• Synonyms: 4-[(pyridin-4-ylamino)methyl]benzoic acid

Database IDs

• MDL Number: MFCD09950171
• PubChem SID: 164317000
• PubChem CID: 12299010

CALCULATED PROPERTIES

• Acid pKa: 4.06523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40612838
• LogD (pH = 7.4): 0.37892684
• Log P: 0.39853528
• Molar Refractivity: 65.9637 cm^3
• Polarizability: 24.320251 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%