2-(2-methylphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 250991
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: c1(nc2c([nH]1)cccc2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12N2/c1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14/h2-9H,1H3,(H,15,16)
• InChIKey: XBXVUKKKEYEPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-methylphenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-methylphenyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD00453934
• PubChem SID: 164306901
• PubChem CID: 200946

CALCULATED PROPERTIES

• Acid pKa: 11.515377
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6426365
• LogD (pH = 7.4): 3.795288
• Log P: 3.7976956
• Molar Refractivity: 75.1113 cm^3
• Polarizability: 26.837536 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.862

Product Information

• Purity: 95%