6-chloroquinoline-3-carboxylic acid

• ChemBase ID: 88827
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1cc(cc2cc(ccc12)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)cc(cn2)C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-8-1-2-9-6(4-8)3-7(5-12-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: UYQIRJWFRMCAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloroquinoline-3-carboxylic acid
• Synonyms: 3-Carboxy-6-chloroquinoline; 6-Chloroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 118791-14-3
• MDL Number: MFCD09787826
• PubChem SID: 162075729
• PubChem CID: 14241492

CALCULATED PROPERTIES

• Acid pKa: 3.7659166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6320043
• LogD (pH = 7.4): -0.8963519
• Log P: 2.392528
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 21.134768 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 98%