4-chloro-6-methoxyquinolin-7-ol

• ChemBase ID: 70081
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: n1ccc(c2cc(c(cc12)O)OC)Cl
• Canonical SMILES: COc1cc2c(Cl)ccnc2cc1O
• InChI: InChI=1S/C10H8ClNO2/c1-14-10-4-6-7(11)2-3-12-8(6)5-9(10)13/h2-5,13H,1H3
• InChIKey: NKWZPFHSWLSOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxyquinolin-7-ol
• IUPAC Traditional name: 4-chloro-6-methoxyquinolin-7-ol
• Synonyms: 4-Chloro-6-methoxy-7-quinolinol; 4-Chloro-6-methoxyquinolin-7-ol

Database IDs

• CAS Number: 205448-31-3
• MDL Number: MFCD13191788
• PubChem SID: 162035806
• PubChem CID: 22265264

CALCULATED PROPERTIES

• Acid pKa: 8.154935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2577581
• LogD (pH = 7.4): 2.2034116
• Log P: 2.2737086
• Molar Refractivity: 53.2282 cm^3
• Polarizability: 21.931334 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%