6-chloro-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 24993
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(c2c(nc(c1)C)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C11H8ClNO2/c1-6-4-9(11(14)15)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: GSWWVOHRAYFEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-methylquinoline-4-carboxylic acid
• Synonyms: 6-Chloro-2-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 436087-49-9
• MDL Number: MFCD00487573
• PubChem SID: 160988300
• PubChem CID: 1133265

CALCULATED PROPERTIES

• Acid pKa: 3.589769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59467924
• LogD (pH = 7.4): -0.8309806
• Log P: 2.3856642
• Molar Refractivity: 56.6318 cm^3
• Polarizability: 22.899487 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.708

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%