2-(methylamino)quinoline-4-carboxylic acid

• ChemBase ID: 275393
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(C(=O)O)c2c(nc(c1)NC)cccc2
• Canonical SMILES: CNc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-12-10-6-8(11(14)15)7-4-2-3-5-9(7)13-10/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: KNZSTODBZIFZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207429
• PubChem SID: 164331303
• PubChem CID: 22158359

CALCULATED PROPERTIES

• Acid pKa: 4.503112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62805253
• LogD (pH = 7.4): -1.0985667
• Log P: 1.5000653
• Molar Refractivity: 57.7428 cm^3
• Polarizability: 22.246983 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 346 - 348°C
• Hydrophobicity(logP): 2.708

Product Information

• Purity: 95%