11-(chloromethyl)-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaen-13-one

• ChemBase ID: 230948
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: n12c(nc(cc1=O)CCl)[nH]c1c2cccc1
• Canonical SMILES: ClCc1cc(=O)n2c(n1)[nH]c1c2cccc1
• InChI: InChI=1S/C11H8ClN3O/c12-6-7-5-10(16)15-9-4-2-1-3-8(9)14-11(15)13-7/h1-5H,6H2,(H,13,14)
• InChIKey: VJPXGCKHJLCJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(chloromethyl)-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-13-one
• IUPAC Traditional name: 11-(chloromethyl)-1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-13-one
• Synonyms: 2-Chloromethyl-10H-benzo[4,5]imidazo[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03964667
• PubChem SID: 164286858
• PubChem CID: 2384538

CALCULATED PROPERTIES

• Acid pKa: 19.719616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.782022
• LogD (pH = 7.4): 1.8163031
• Log P: 1.8167583
• Molar Refractivity: 63.5116 cm^3
• Polarizability: 22.749178 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.014

Product Information

• Purity: 95%