2,3,5,6,7,8-hexahydrocinnolin-3-one

• ChemBase ID: 62504
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: n1[nH]c(=O)cc2c1CCCC2
• Canonical SMILES: O=c1[nH]nc2c(c1)CCCC2
• InChI: InChI=1S/C8H10N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h5H,1-4H2,(H,10,11)
• InChIKey: YZVBTQDJTRCXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6,7,8-hexahydrocinnolin-3-one
• IUPAC Traditional name: 5,6,7,8-tetrahydro-2H-cinnolin-3-one
• Synonyms: 5,6,7,8-Tetrahydro-2H-cinnolin-3-one; 5,6,7,8-Tetrahydro-2H-cinnolin-3-one hydrobromide; 5,6,7,8-tetrahydro-3(2H)-cinnolinone; 2,3,5,6,7,8-hexahydrocinnolin-3-one

Database IDs

• CAS Number: 5468-36-0; 108749-03-7
• MDL Number: MFCD06809755; MFCD00828986
• PubChem SID: 162028243
• PubChem CID: 230473

CALCULATED PROPERTIES

• Acid pKa: 11.0100765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78003
• LogD (pH = 7.4): 0.7799371
• Log P: 0.7800315
• Molar Refractivity: 42.2202 cm^3
• Polarizability: 15.710554 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Partition Coefficient: 2.469
• Hydrophobicity(logP): 0.933

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95%
• Salt Data: HBr