methyl 2-{13-oxo-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-yl}acetate

• ChemBase ID: 60946
• Molecular Formular: C13H11N3O3
• Molecular Mass: 257.24474
• Monoisotopic Mass: 257.08004123
• SMILES: n12c(nc3c2cccc3)[nH]c(cc1=O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc(=O)n2c([nH]1)nc1c2cccc1
• InChI: InChI=1S/C13H11N3O3/c1-19-12(18)7-8-6-11(17)16-10-5-3-2-4-9(10)15-13(16)14-8/h2-6H,7H2,1H3,(H,14,15)
• InChIKey: TYLZXQVJFHKJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{13-oxo-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-yl}acetate
• IUPAC Traditional name: methyl 2-{13-oxo-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-yl}acetate
• Synonyms: Methyl (4-oxo-1,4-dihydropyrimido-[1,2-a]benzimidazol-2-yl)acetate

Database IDs

• MDL Number: MFCD07022972
• PubChem SID: 162026687
• PubChem CID: 5304001

CALCULATED PROPERTIES

• Acid pKa: 10.385748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3887447
• LogD (pH = 7.4): 1.3883283
• Log P: 1.3887546
• Molar Refractivity: 68.8936 cm^3
• Polarizability: 26.687588 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false