2-(4-methyl-1H-1,3-benzodiazol-2-yl)acetonitrile

• ChemBase ID: 275521
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: n1c([nH]c2c1c(ccc2)C)CC#N
• Canonical SMILES: N#CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C10H9N3/c1-7-3-2-4-8-10(7)13-9(12-8)5-6-11/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: XSQOQQAZUCYJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-1,3-benzodiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(4-methyl-1H-1,3-benzodiazol-2-yl)acetonitrile
• Synonyms: 2-(4-methyl-1H-1,3-benzodiazol-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD05722264
• PubChem SID: 164331431
• PubChem CID: 13011233

CALCULATED PROPERTIES

• Acid pKa: 10.989727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.786061
• LogD (pH = 7.4): 1.8452525
• Log P: 1.8461674
• Molar Refractivity: 49.7738 cm^3
• Polarizability: 19.950712 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%