6,7-dichloroquinoline-3-carboxylic acid

• ChemBase ID: 805256
• Molecular Formular: C10H5Cl2NO2
• Molecular Mass: 242.0582
• Monoisotopic Mass: 240.96973377
• SMILES: c1(cc2c(cc1Cl)cc(cn2)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cnc2c(c1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO2/c11-7-2-5-1-6(10(14)15)4-13-9(5)3-8(7)12/h1-4H,(H,14,15)
• InChIKey: QVIQAMKOZUQRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6,7-dichloroquinoline-3-carboxylic acid
• Synonyms: 6,7-DICHLOROQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948294-42-6

CALCULATED PROPERTIES

• Acid pKa: 3.744474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.235062
• LogD (pH = 7.4): -0.2928922
• Log P: 2.9965727
• Molar Refractivity: 56.8451 cm^3
• Polarizability: 23.0749 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%