2-(2-methyl-1H-imidazol-1-yl)quinoline-4-carboxylic acid

• ChemBase ID: 265476
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: c1(n2c(ncc2)C)nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)n1ccnc1C
• InChI: InChI=1S/C14H11N3O2/c1-9-15-6-7-17(9)13-8-11(14(18)19)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H,18,19)
• InChIKey: YCBQRGIGGSLCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD12652350
• PubChem SID: 164321386
• PubChem CID: 43332209

CALCULATED PROPERTIES

• Acid pKa: 3.5561247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17661983
• LogD (pH = 7.4): -0.43756753
• Log P: 0.20197521
• Molar Refractivity: 79.9381 cm^3
• Polarizability: 27.447727 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%