6-chloroquinoline-4-carboxylic acid

• ChemBase ID: 17173
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c12c(ccc(c2)Cl)nccc1C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(ccn2)C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9/h1-5H,(H,13,14)
• InChIKey: ZRYMLJGLNAOPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloroquinoline-4-carboxylic acid
• Synonyms: 6-Chloro-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 62482-29-5
• MDL Number: MFCD07506540
• PubChem SID: 160980480
• PubChem CID: 6484158

CALCULATED PROPERTIES

• Acid pKa: 3.568958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46212062
• LogD (pH = 7.4): -0.96283454
• Log P: 2.392528
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 21.13843 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false