6-chloro-8-methylquinoline-3-carboxylic acid

• ChemBase ID: 805278
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1c(c2c(cc1Cl)cc(cn2)C(=O)O)C
• Canonical SMILES: Clc1cc2cc(cnc2c(c1)C)C(=O)O
• InChI: InChI=1S/C11H8ClNO2/c1-6-2-9(12)4-7-3-8(11(14)15)5-13-10(6)7/h2-5H,1H3,(H,14,15)
• InChIKey: AZUBVKRZQUUAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-8-methylquinoline-3-carboxylic acid
• Synonyms: 6-CHLORO-8-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948289-56-3

CALCULATED PROPERTIES

• Acid pKa: 3.7703454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1457862
• LogD (pH = 7.4): -0.38274074
• Log P: 2.7862828
• Molar Refractivity: 57.0815 cm^3
• Polarizability: 22.897488 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%