4-methyl-12-oxa-2,3,7-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-13-one

• ChemBase ID: 254859
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n12c3c(cnc1cc(n2)C)CCOC3=O
• Canonical SMILES: Cc1nn2c(c1)ncc1c2C(=O)OCC1
• InChI: InChI=1S/C10H9N3O2/c1-6-4-8-11-5-7-2-3-15-10(14)9(7)13(8)12-6/h4-5H,2-3H2,1H3
• InChIKey: QBMZQCZXJDRGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• IUPAC Traditional name: 4-methyl-12-oxa-2,3,7-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• Synonyms: 2-methyl-6,7-dihydro-9H-pyrano[4,3-e]pyrazolo[1,5-a]pyrimidin-9-one

Database IDs

• MDL Number: MFCD09863402
• PubChem SID: 164310769
• PubChem CID: 28818974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5475906
• LogD (pH = 7.4): 0.5477079
• Log P: 0.5477094
• Molar Refractivity: 63.5775 cm^3
• Polarizability: 19.74414 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.278

Product Information

• Purity: 95%