cinnoline

• ChemBase ID: 126603
• Molecular Formular: C8H6N2
• Molecular Mass: 130.14664
• Monoisotopic Mass: 130.0530982
• SMILES: n1nccc2ccccc12
• Canonical SMILES: c1ccc2c(c1)nncc2
• InChI: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H
• InChIKey: WCZVZNOTHYJIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cinnoline
• IUPAC Traditional name: cinnoline
• Synonyms: Benzopyridazine; Cinnoline

Database IDs

• CAS Number: 253-66-7
• MDL Number: MFCD00006812
• PubChem SID: 162220933
• PubChem CID: 9208
• CHEBI ID: 36617
• CHEMBL: 479792
• Chemspider ID: 8853
• Unique Ingredient Identifier: N5KD6I506O
• Wikipedia Title: Cinnoline

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1495303
• LogD (pH = 7.4): 1.1511103
• Log P: 1.1511306
• Molar Refractivity: 39.8426 cm^3
• Polarizability: 16.124632 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39°C
• pKa: 2.64

Product Information

• Purity: 95+%