2-methyl-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 271239
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: n1c(n(c2c1cccc2)CC#C)C
• Canonical SMILES: C#CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C11H10N2/c1-3-8-13-9(2)12-10-6-4-5-7-11(10)13/h1,4-7H,8H2,2H3
• InChIKey: BVJTXVFAGWQFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-1-(prop-2-yn-1-yl)-1,3-benzodiazole
• Synonyms: 2-methyl-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD04971471
• PubChem SID: 164327149
• PubChem CID: 820898

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.21551
• LogD (pH = 7.4): 1.8151387
• Log P: 1.8343278
• Molar Refractivity: 51.8861 cm^3
• Polarizability: 20.894365 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.95

Product Information

• Purity: 95%