1-{13-hydroxy-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,10,12-pentaen-12-yl}ethan-1-one

• ChemBase ID: 61075
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: N12C(=C(C=NC1Nc1c2cccc1)C(=O)C)O
• Canonical SMILES: CC(=O)C1=C(O)N2C(N=C1)Nc1c2cccc1
• InChI: InChI=1S/C12H11N3O2/c1-7(16)8-6-13-12-14-9-4-2-3-5-10(9)15(12)11(8)17/h2-6,12,14,17H,1H3
• InChIKey: XTVOAPXXHFQWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{13-hydroxy-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,10,12-pentaen-12-yl}ethan-1-one
• IUPAC Traditional name: 1-{13-hydroxy-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,10,12-pentaen-12-yl}ethanone
• Synonyms: 1-(4-Hydroxy-10,10a-dihydropyrimido-[1,2-a]benzimidazol-3-yl)ethanone

Database IDs

• MDL Number: MFCD19103604
• PubChem SID: 162026816
• PubChem CID: 56760877

CALCULATED PROPERTIES

• Acid pKa: 8.986976
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.105481
• LogD (pH = 7.4): 2.115957
• Log P: 2.1273453
• Molar Refractivity: 74.9214 cm^3
• Polarizability: 23.388092 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false