7-chloro-8-methylquinoline-2,3-dicarboxylic acid

• ChemBase ID: 805310
• Molecular Formular: C12H8ClNO4
• Molecular Mass: 265.64922
• Monoisotopic Mass: 265.01418542
• SMILES: c1(c(c2c(cc1)cc(c(n2)C(=O)O)C(=O)O)C)Cl
• Canonical SMILES: OC(=O)c1nc2c(cc1C(=O)O)ccc(c2C)Cl
• InChI: InChI=1S/C12H8ClNO4/c1-5-8(13)3-2-6-4-7(11(15)16)10(12(17)18)14-9(5)6/h2-4H,1H3,(H,15,16)(H,17,18)
• InChIKey: YXOVOXUMRLKDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methylquinoline-2,3-dicarboxylic acid
• IUPAC Traditional name: 7-chloro-8-methylquinoline-2,3-dicarboxylic acid
• Synonyms: 7-CHLORO-8-METHYLQUINOLINE-2,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 948290-40-2

CALCULATED PROPERTIES

• Acid pKa: 3.272833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.027879944
• LogD (pH = 7.4): -2.8772604
• Log P: 2.9493828
• Molar Refractivity: 63.9657 cm^3
• Polarizability: 25.307606 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%