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

• ChemBase ID: 807610
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1c(c2c(cc1C)c(c(cn2)C(=O)O)O)Cl
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C11H8ClNO3/c1-5-2-6-9(8(12)3-5)13-4-7(10(6)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
• InChIKey: HCJYGXRYMKFEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 927800-99-5

CALCULATED PROPERTIES

• Acid pKa: 3.4702566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2287786
• LogD (pH = 7.4): -0.13265319
• Log P: 3.2523842
• Molar Refractivity: 59.0624 cm^3
• Polarizability: 23.552755 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%