2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)acetic acid

• ChemBase ID: 236395
• Molecular Formular: C15H11N3O2S
• Molecular Mass: 297.33174
• Monoisotopic Mass: 297.05719761
• SMILES: c12n(c(cc(c1C#N)C)SCC(=O)O)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)SCC(=O)O
• InChI: InChI=1S/C15H11N3O2S/c1-9-6-13(21-8-14(19)20)18-12-5-3-2-4-11(12)17-15(18)10(9)7-16/h2-6H,8H2,1H3,(H,19,20)
• InChIKey: RKEPKTZNDJGERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({10-cyano-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-13-yl}sulfanyl)acetic acid
• Synonyms: [(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD05678266
• PubChem SID: 164292305
• PubChem CID: 4987797

CALCULATED PROPERTIES

• Acid pKa: 3.128676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40188396
• LogD (pH = 7.4): -0.9470506
• Log P: 1.1545483
• Molar Refractivity: 80.8993 cm^3
• Polarizability: 31.63932 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 2.848

Product Information

• Purity: 95%