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

• ChemBase ID: 120556
• Molecular Formular: C13H8ClN3
• Molecular Mass: 241.67572
• Monoisotopic Mass: 241.04067495
• SMILES: c12n(c(cc(c1C#N)C)Cl)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)Cl
• InChI: InChI=1S/C13H8ClN3/c1-8-6-12(14)17-11-5-3-2-4-10(11)16-13(17)9(8)7-15/h2-6H,1H3
• InChIKey: AKFXQYMORAUSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-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-chloro-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• Synonyms: 1-chloro-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile; 1-Chloro-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

Database IDs

• CAS Number: 121105-78-0
• MDL Number: MFCD00649385
• PubChem SID: 162214909
• PubChem CID: 355876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.81959
• LogD (pH = 7.4): 2.8524144
• Log P: 2.8528504
• Molar Refractivity: 67.4608 cm^3
• Polarizability: 26.28657 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 3.677

Product Information

• Purity: 95%