12-(2-hydroxyethyl)-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.0?,?]trideca-2,4,6,9,11-pentaene-10-carbonitrile

• ChemBase ID: 101589
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12n(c(=O)c(c(c1C#N)C)CCO)c1c([nH]2)cccc1
• Canonical SMILES: OCCc1c(C)c(C#N)c2n(c1=O)c1ccccc1[nH]2
• InChI: InChI=1S/C15H13N3O2/c1-9-10(6-7-19)15(20)18-13-5-3-2-4-12(13)17-14(18)11(9)8-16/h2-5,17,19H,6-7H2,1H3
• InChIKey: FNCJHHFYZDSIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(2-hydroxyethyl)-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.0?,?]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• IUPAC Traditional name: 12-(2-hydroxyethyl)-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.0?,?]trideca-2,4,6,9,11-pentaene-10-carbonitrile
• Synonyms: 2-(2-hydroxyethyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile

Database IDs

• CAS Number: 166671-26-7
• MDL Number: MFCD02679225
• PubChem SID: 162088842
• PubChem CID: 373492

CALCULATED PROPERTIES

• Acid pKa: 11.013464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80200374
• LogD (pH = 7.4): 0.8019048
• Log P: 0.8020053
• Molar Refractivity: 86.0779 cm^3
• Polarizability: 27.761604 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%