2-(benzylamino)quinoline-4-carboxylic acid

• ChemBase ID: 275244
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(C(=O)O)c2c(nc(c1)NCc1ccccc1)cccc2
• Canonical SMILES: OC(=O)c1cc(NCc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C17H14N2O2/c20-17(21)14-10-16(18-11-12-6-2-1-3-7-12)19-15-9-5-4-8-13(14)15/h1-10H,11H2,(H,18,19)(H,20,21)
• InChIKey: MWNFPIDJPGPAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(benzylamino)quinoline-4-carboxylic acid
• Synonyms: 2-(benzylamino)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD13657848
• PubChem SID: 164331154
• PubChem CID: 43332259

CALCULATED PROPERTIES

• Acid pKa: 4.4762387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3543837
• LogD (pH = 7.4): 0.62552893
• Log P: 3.2498026
• Molar Refractivity: 82.3554 cm^3
• Polarizability: 31.861029 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): 4.156

Product Information

• Purity: 95%