1-{4,7-dimethyl-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaen-5-yl}ethan-1-one

• ChemBase ID: 251992
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: c12n(nc(c2C(=O)C)C)c2c(n1C)cccc2
• Canonical SMILES: Cn1c2c(C(=O)C)c(nn2c2c1cccc2)C
• InChI: InChI=1S/C13H13N3O/c1-8-12(9(2)17)13-15(3)10-6-4-5-7-11(10)16(13)14-8/h4-7H,1-3H3
• InChIKey: HXUOBVIVDMTQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4,7-dimethyl-2,3,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{4,7-dimethyl-2,3,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaen-5-yl}ethanone
• Synonyms: 1-(2,4-dimethyl-4H-pyrazolo[1,5-a]benzimidazol-3-yl)ethanone

Database IDs

• CAS Number: 75380-54-0
• MDL Number: MFCD01305815
• PubChem SID: 164307902
• PubChem CID: 693890

CALCULATED PROPERTIES

• Acid pKa: 14.832556
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8226362
• LogD (pH = 7.4): 1.8226384
• Log P: 1.8226384
• Molar Refractivity: 75.8508 cm^3
• Polarizability: 25.751223 Å^3
• Polar Surface Area: 39.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.386

Product Information

• Purity: 95%