6-chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid

• ChemBase ID: 815974
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1c(c2c(cc1Cl)c(c(cn2)C(=O)O)O)C
• Canonical SMILES: Clc1cc(C)c2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C11H8ClNO3/c1-5-2-6(12)3-7-9(5)13-4-8(10(7)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
• InChIKey: DPLKYWZNVGBVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid
• Synonyms: 6-CHLORO-4-HYDROXY-8-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 218156-60-6

CALCULATED PROPERTIES

• Acid pKa: 3.5171666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.246465
• LogD (pH = 7.4): -0.12727766
• Log P: 3.2523842
• Molar Refractivity: 59.0624 cm^3
• Polarizability: 23.528364 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%