4,6-dichloroquinoline-3-carboxylic acid

• ChemBase ID: 291425
• Molecular Formular: C10H5Cl2NO2
• Molecular Mass: 242.0582
• Monoisotopic Mass: 240.96973377
• SMILES: O=C(c1c(Cl)c2cc(Cl)ccc2nc1)O
• Canonical SMILES: Clc1ccc2c(c1)c(Cl)c(cn2)C(=O)O
• InChI: InChI=1S/C10H5Cl2NO2/c11-5-1-2-8-6(3-5)9(12)7(4-13-8)10(14)15/h1-4H,(H,14,15)
• InChIKey: SBRJDHBAAOFDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4,6-dichloroquinoline-3-carboxylic acid
• Synonyms: 4,6-Dichloroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 179024-68-1
• MDL Number: MFCD11855994
• PubChem SID: 180676956
• PubChem CID: 19827992

CALCULATED PROPERTIES

• Acid pKa: 3.6326652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1254828
• LogD (pH = 7.4): -0.33748856
• Log P: 2.9965727
• Molar Refractivity: 56.8451 cm^3
• Polarizability: 23.072104 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%