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

• ChemBase ID: 261122
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: C(=O)(c1ccc(CNc2ccncc2)cc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CNc1ccncc1.Cl
• InChI: InChI=1S/C13H12N2O2.ClH/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);1H
• InChIKey: QGTBNLCEFANGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912794
• PubChem SID: 164317032
• PubChem CID: 12299011

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

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%