6-chloroquinoline-2-carboxylic acid

• ChemBase ID: 236952
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1c(C(=O)O)ccc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14/h1-5H,(H,13,14)
• InChIKey: UKMWQYNJAVNCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59394-30-8
• MDL Number: MFCD09834123
• PubChem SID: 164292862
• PubChem CID: 12324259

CALCULATED PROPERTIES

• Acid pKa: 0.89996463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9432755
• LogD (pH = 7.4): -0.53755605
• Log P: 2.7783785
• Molar Refractivity: 51.6683 cm^3
• Polarizability: 21.140926 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.128

Product Information

• Purity: 95%; 98%