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

• ChemBase ID: 120549
• Molecular Formular: C13H9N3S
• Molecular Mass: 239.29566
• Monoisotopic Mass: 239.0517183
• SMILES: c12n(c(cc(c1C#N)C)S)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)S
• InChI: InChI=1S/C13H9N3S/c1-8-6-12(17)16-11-5-3-2-4-10(11)15-13(16)9(8)7-14/h2-6,17H,1H3
• InChIKey: KEDPTIJRTOQBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02955767
• PubChem SID: 162214902
• PubChem CID: 930950

CALCULATED PROPERTIES

• Acid pKa: 6.0657153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.57629
• LogD (pH = 7.4): 1.6136214
• Log P: 2.5723476
• Molar Refractivity: 69.918 cm^3
• Polarizability: 27.472837 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 200°C
• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%