7-chloroquinoline-2-carboxylic acid

• ChemBase ID: 285794
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1c2cc(ccc2ccc1C(=O)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2)C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-7-3-1-6-2-4-8(10(13)14)12-9(6)5-7/h1-5H,(H,13,14)
• InChIKey: JCGLRGUFLQNLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloroquinoline-2-carboxylic acid
• IUPAC Traditional name: 7-chloroquinoline-2-carboxylic acid
• Synonyms: 7-chloroquinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD11108692
• PubChem SID: 180671325
• PubChem CID: 33746345

CALCULATED PROPERTIES

• Acid pKa: 0.9176673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95163214
• LogD (pH = 7.4): -0.533693
• Log P: 2.7783785
• Molar Refractivity: 51.6683 cm^3
• Polarizability: 21.14292 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.128

Product Information

• Purity: 95%