7,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-one

• ChemBase ID: 297343
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1cc2c(c3c([nH]2)CCC3=O)nc1
• Canonical SMILES: O=C1CCc2c1c1ncccc1[nH]2
• InChI: InChI=1S/C10H8N2O/c13-8-4-3-6-9(8)10-7(12-6)2-1-5-11-10/h1-2,5,12H,3-4H2
• InChIKey: AMETXLSIVXCORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,12-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-3-one
• IUPAC Traditional name: 7,12-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-3-one
• Synonyms: 6,7-Dihydrocyclopenta[4,5]pyrrolo[3,2-b]pyridin-8(5H)-one

Database IDs

• MDL Number: MFCD22988925
• PubChem SID: 180682874
• PubChem CID: 73995189

CALCULATED PROPERTIES

• Acid pKa: 11.284155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86368257
• LogD (pH = 7.4): 0.8674904
• Log P: 0.86758953
• Molar Refractivity: 48.3148 cm^3
• Polarizability: 19.512054 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: Y
• TSCA Listed: 否

Product Information

• Purity: 98%