7-chloro-2,8-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 805307
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: c1(c(c2c(cc1)cc(c(n2)C)C(=O)O)C)Cl
• Canonical SMILES: OC(=O)c1cc2ccc(c(c2nc1C)C)Cl
• InChI: InChI=1S/C12H10ClNO2/c1-6-10(13)4-3-8-5-9(12(15)16)7(2)14-11(6)8/h3-5H,1-2H3,(H,15,16)
• InChIKey: XXJOAECAXTVYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,8-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-2,8-dimethylquinoline-3-carboxylic acid
• Synonyms: 7-CHLORO-2,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948290-22-0

CALCULATED PROPERTIES

• Acid pKa: 2.003416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0966574
• LogD (pH = 7.4): -0.31245923
• Log P: 2.173422
• Molar Refractivity: 61.673 cm^3
• Polarizability: 24.663618 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%