cinnolin-4-ol hydrochloride

• ChemBase ID: 250342
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: n1nc2c(c(c1)O)cccc2.Cl
• Canonical SMILES: Oc1cnnc2c1cccc2.Cl
• InChI: InChI=1S/C8H6N2O.ClH/c11-8-5-9-10-7-4-2-1-3-6(7)8;/h1-5H,(H,10,11);1H
• InChIKey: IXFUYHPVZIEHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cinnolin-4-ol hydrochloride
• IUPAC Traditional name: cinnolin-4-ol hydrochloride
• Synonyms: cinnolin-4-ol hydrochloride

Database IDs

• CAS Number: 875-66-1
• MDL Number: MFCD08447210
• PubChem SID: 164306252
• PubChem CID: 16196864

CALCULATED PROPERTIES

• Acid pKa: 9.763997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.843459
• LogD (pH = 7.4): 0.84567976
• Log P: 0.8475652
• Molar Refractivity: 41.8235 cm^3
• Polarizability: 16.673536 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.416

Product Information

• Purity: 95%
• Salt Data: HCl