cinnolin-4-ol

• ChemBase ID: 67845
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1ncc(c2ccccc12)O
• Canonical SMILES: Oc1cnnc2c1cccc2
• InChI: InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)
• InChIKey: UFMBERDMCRCVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 875-66-1
• PubChem SID: 162033580
• PubChem CID: 255799

CALCULATED PROPERTIES

• Acid pKa: 10.463997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84347737
• LogD (pH = 7.4): 0.8471478
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%