7-chloro-8-methylquinoline-3-carboxylic acid

• ChemBase ID: 805312
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(c(c2c(cc1)cc(cn2)C(=O)O)C)Cl
• Canonical SMILES: OC(=O)c1cnc2c(c1)ccc(c2C)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-6-9(12)3-2-7-4-8(11(14)15)5-13-10(6)7/h2-5H,1H3,(H,14,15)
• InChIKey: ZXPHIRMIGFRUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methylquinoline-3-carboxylic acid
• Synonyms: 7-CHLORO-8-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948290-52-6

CALCULATED PROPERTIES

• Acid pKa: 3.7741067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.143489
• LogD (pH = 7.4): -0.3837051
• Log P: 2.7767913
• Molar Refractivity: 57.0815 cm^3
• Polarizability: 22.901506 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%