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

• ChemBase ID: 251116
• Molecular Formular: C19H11Cl2N3
• Molecular Mass: 352.21674
• Monoisotopic Mass: 351.03300273
• SMILES: c12n(c(cc(c1C#N)C)c1cc(c(cc1)Cl)Cl)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H11Cl2N3/c1-11-8-18(12-6-7-14(20)15(21)9-12)24-17-5-3-2-4-16(17)23-19(24)13(11)10-22/h2-9H,1H3
• InChIKey: KGLPPLMMDKAWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621485
• PubChem SID: 164307026
• PubChem CID: 3270709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2684135
• LogD (pH = 7.4): 5.3085723
• Log P: 5.309111
• Molar Refractivity: 97.2782 cm^3
• Polarizability: 39.114098 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.365

Product Information

• Purity: 95%