2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)acetonitrile

• ChemBase ID: 259995
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1c2c(n(c1)CC#N)cc(c(c2)C)C
• Canonical SMILES: N#CCn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C11H11N3/c1-8-5-10-11(6-9(8)2)14(4-3-12)7-13-10/h5-7H,4H2,1-2H3
• InChIKey: BPRBGPQPKWEUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(5,6-dimethyl-1,3-benzodiazol-1-yl)acetonitrile
• Synonyms: (5,6-dimethyl-1H-benzimidazol-1-yl)acetonitrile; 2-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)acetonitrile

Database IDs

• CAS Number: 167980-30-5
• MDL Number: MFCD09880357
• PubChem SID: 164315905
• PubChem CID: 17010605

CALCULATED PROPERTIES

• Acid pKa: 11.950276
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4922954
• LogD (pH = 7.4): 2.0255609
• Log P: 2.045955
• Molar Refractivity: 55.0115 cm^3
• Polarizability: 21.713926 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%