13-(3-chlorophenyl)-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase ID: 233084
• Molecular Formular: C19H12ClN3
• Molecular Mass: 317.77168
• Monoisotopic Mass: 317.07197508
• SMILES: c12n(c(cc(c1C#N)C)c1cc(Cl)ccc1)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H12ClN3/c1-12-9-18(13-5-4-6-14(20)10-13)23-17-8-3-2-7-16(17)22-19(23)15(12)11-21/h2-10H,1H3
• InChIKey: CYSMZDSNAATDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635823
• PubChem SID: 164288994
• PubChem CID: 4460845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6643972
• LogD (pH = 7.4): 4.704528
• Log P: 4.705066
• Molar Refractivity: 92.4734 cm^3
• Polarizability: 37.274265 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%