8-chloroquinoline-2-carboxylic acid

• ChemBase ID: 236955
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: n1c2c(Cl)cccc2ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C10H6ClNO2/c11-7-3-1-2-6-4-5-8(10(13)14)12-9(6)7/h1-5H,(H,13,14)
• InChIKey: BISKATAKTWFSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-chloroquinoline-2-carboxylic acid
• Synonyms: 8-chloroquinoline-2-carboxylic acid

Database IDs

• CAS Number: 915922-73-5
• MDL Number: MFCD08059752
• PubChem SID: 164292865
• PubChem CID: 28063307

CALCULATED PROPERTIES

• Acid pKa: 3.8164432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.964761
• LogD (pH = 7.4): -0.5323042
• Log P: 2.7783785
• Molar Refractivity: 51.6683 cm^3
• Polarizability: 21.166725 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%