13-chloro-11-(chloromethyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 254939
• Molecular Formular: C13H7Cl2N3
• Molecular Mass: 276.12078
• Monoisotopic Mass: 275.0017026
• SMILES: c12n(c(cc(c1C#N)CCl)Cl)c1c(n2)cccc1
• Canonical SMILES: ClCc1cc(Cl)n2c(c1C#N)nc1c2cccc1
• InChI: InChI=1S/C13H7Cl2N3/c14-6-8-5-12(15)18-11-4-2-1-3-10(11)17-13(18)9(8)7-16/h1-5H,6H2
• InChIKey: IFRULIYOBFXFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-11-(chloromethyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC Traditional name: 13-chloro-11-(chloromethyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 1-chloro-3-(chloromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD09863436
• PubChem SID: 164310849
• PubChem CID: 28819023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8979409
• LogD (pH = 7.4): 2.9262965
• Log P: 2.9266713
• Molar Refractivity: 72.2865 cm^3
• Polarizability: 28.177364 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.74

Product Information

• Purity: 95%