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

• ChemBase ID: 251119
• Molecular Formular: C19H12ClN3
• Molecular Mass: 317.77168
• Monoisotopic Mass: 317.07197508
• SMILES: c12n(c(cc(c1C#N)C)c1ccc(cc1)Cl)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H12ClN3/c1-12-10-18(13-6-8-14(20)9-7-13)23-17-5-3-2-4-16(17)22-19(23)15(12)11-21/h2-10H,1H3
• InChIKey: VOJFXCABBFHPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621547
• PubChem SID: 164307029
• PubChem CID: 3271807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6642456
• LogD (pH = 7.4): 4.704526
• Log P: 4.705066
• Molar Refractivity: 92.4734 cm^3
• Polarizability: 37.272694 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.772

Product Information

• Purity: 95%