2-ethynyl-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 238445
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1(nc2c(n1C)cccc2)C#C
• Canonical SMILES: C#Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H8N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h1,4-7H,2H3
• InChIKey: CPNOLRCHNQZMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-ethynyl-1-methyl-1,3-benzodiazole
• Synonyms: 2-ethynyl-1-methyl-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD08703531
• PubChem SID: 164294355
• PubChem CID: 12208757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.986228
• LogD (pH = 7.4): 2.0112312
• Log P: 2.0115602
• Molar Refractivity: 44.5147 cm^3
• Polarizability: 19.042465 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.851

Product Information

• Purity: 95%