2-chloro-4-methylquinoline-3-carboxylic acid

• ChemBase ID: 236246
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: Cc1c(C(=O)O)c(Cl)nc2ccccc12
• Canonical SMILES: OC(=O)c1c(Cl)nc2c(c1C)cccc2
• InChI: InChI=1S/C11H8ClNO2/c1-6-7-4-2-3-5-8(7)13-10(12)9(6)11(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: SRVUMNXHIVGNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-4-methylquinoline-3-carboxylic acid
• Synonyms: 2-chloro-4-methylquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD06208765
• PubChem SID: 164292156
• PubChem CID: 17886967

CALCULATED PROPERTIES

• Acid pKa: 3.4477575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0825089
• LogD (pH = 7.4): -0.26471654
• Log P: 3.1261265
• Molar Refractivity: 58.1428 cm^3
• Polarizability: 22.979994 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%