8-chloro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 123006
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1(c(c2c(nc1)c(Cl)ccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cccc2Cl
• InChI: InChI=1S/C10H6ClNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: MQDCOKGAQYWIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-chloro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 8-chloro-4-hydroxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 35966-16-6
• PubChem SID: 162217359
• PubChem CID: 270753

CALCULATED PROPERTIES

• Acid pKa: 3.467879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7137993
• LogD (pH = 7.4): -0.646534
• Log P: 2.7389627
• Molar Refractivity: 54.0212 cm^3
• Polarizability: 21.795368 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%