6-chloro-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 31040
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(c(nc2c(c1)cc(cc2)Cl)C)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)cc(c(n2)C)C(=O)O
• InChI: InChI=1S/C11H8ClNO2/c1-6-9(11(14)15)5-7-4-8(12)2-3-10(7)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: BXNOWQXNZZNEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-methylquinoline-3-carboxylic acid
• Synonyms: 6-Chloro-2-methyl-quinoline-3-carboxylic acid; 6-chloro-2-methylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 92513-40-1
• MDL Number: MFCD06254736
• PubChem SID: 160994347
• PubChem CID: 3667375

CALCULATED PROPERTIES

• Acid pKa: 1.9933468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58675265
• LogD (pH = 7.4): -0.82665354
• Log P: 1.7447376
• Molar Refractivity: 56.6318 cm^3
• Polarizability: 22.89624 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 3.127

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%