7-chloro-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 87852
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: n1c(c(cc2ccc(cc12)Cl)C(=O)O)C
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)C(=O)O)C
• InChI: InChI=1S/C11H8ClNO2/c1-6-9(11(14)15)4-7-2-3-8(12)5-10(7)13-6/h2-5H,1H3,(H,14,15)
• InChIKey: MBUYIVCGUGFJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-2-methylquinoline-3-carboxylic acid
• Synonyms: 7-Chloro-2-methylquinoline-3-carboxylic acid; 7-CHLORO-2-METHYL-QUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 171270-39-6
• MDL Number: MFCD05863549
• PubChem SID: 162074892
• PubChem CID: 3670790

CALCULATED PROPERTIES

• Acid pKa: 2.00814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5836502
• LogD (pH = 7.4): -0.8268136
• Log P: 1.7014337
• Molar Refractivity: 56.6318 cm^3
• Polarizability: 22.900038 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.102

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%