4-chloroquinoline-7-carboxylic acid

• ChemBase ID: 287639
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: OC(=O)c1cc2c(cc1)c(Cl)ccn2
• Canonical SMILES: OC(=O)c1ccc2c(c1)nccc2Cl
• InChI: InChI=1S/C10H6ClNO2/c11-8-3-4-12-9-5-6(10(13)14)1-2-7(8)9/h1-5H,(H,13,14)
• InChIKey: VMGVGPMZWPOPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroquinoline-7-carboxylic acid
• IUPAC Traditional name: 4-chloroquinoline-7-carboxylic acid
• Synonyms: 4-Chloroquinoline-7-carboxylic acid

Database IDs

• CAS Number: 49713-58-8
• MDL Number: MFCD11518966
• PubChem SID: 180673170
• PubChem CID: 21708447

CALCULATED PROPERTIES

• Acid pKa: 3.6139865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50829244
• LogD (pH = 7.4): -0.946443
• Log P: 2.392528
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 21.146929 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%