2-chloroquinoline-6-carboxylic acid

• ChemBase ID: 258349
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1c2c(cc(C(=O)O)cc2)ccc1Cl
• Canonical SMILES: Clc1ccc2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-9-4-2-6-5-7(10(13)14)1-3-8(6)12-9/h1-5H,(H,13,14)
• InChIKey: RHQOQVWVODTTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-6-carboxylic acid
• IUPAC Traditional name: 2-chloroquinoline-6-carboxylic acid
• Synonyms: 2-chloroquinoline-6-carboxylic acid

Database IDs

• CAS Number: 849996-80-1
• MDL Number: MFCD09730432
• PubChem SID: 164314259
• PubChem CID: 16783717

CALCULATED PROPERTIES

• Acid pKa: 4.073082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1728597
• LogD (pH = 7.4): -0.5032006
• Log P: 2.6127052
• Molar Refractivity: 53.1016 cm^3
• Polarizability: 21.199036 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.838

Product Information

• Purity: 95%; 95+%