benzo[c]cinnolin-5-ium-5-olate

• ChemBase ID: 93028
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: [n+]1(nc2ccccc2c2ccccc12)[O-]
• Canonical SMILES: [O-][n+]1nc2ccccc2c2c1cccc2
• InChI: InChI=1S/C12H8N2O/c15-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-14/h1-8H
• InChIKey: JFIBBBQSFGWTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzo[c]cinnolin-5-ium-5-olate
• IUPAC Traditional name: benzo[c]cinnolin-5-ium-5-olate
• Synonyms: Benzo[c]cinnoline N-oxide; Benzo[c]cinnoline N-oxide; 苯并[c]噌啉 N-氧化物

Database IDs

• CAS Number: 6141-98-6
• EC Number: 228-134-7
• MDL Number: MFCD00014475
• Beilstein Number: 8732
• PubChem SID: 162079726
• PubChem CID: 72826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6214657
• LogD (pH = 7.4): 2.6224425
• Log P: 2.622455
• Molar Refractivity: 67.4565 cm^3
• Polarizability: 24.144075 Å^3
• Polar Surface Area: 39.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141°C; 139-140°C

Safety Information

• Storage Warning: Irritant
• RTECS: DE7644000
• TSCA Listed: 否

Product Information

• Purity: 95%