5,6-dimethyl-1-(1-phenylethyl)-1H-1,3-benzodiazole

• ChemBase ID: 257558
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)C(c1ccccc1)C
• Canonical SMILES: Cc1cc2ncn(c2cc1C)C(c1ccccc1)C
• InChI: InChI=1S/C17H18N2/c1-12-9-16-17(10-13(12)2)19(11-18-16)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3
• InChIKey: PZEYBOSJUVVTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-(1-phenylethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethyl-1-(1-phenylethyl)-1,3-benzodiazole
• Synonyms: 5,6-dimethyl-1-(1-phenylethyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD04214355
• PubChem SID: 164313468
• PubChem CID: 2947591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.071175
• LogD (pH = 7.4): 4.6280403
• Log P: 4.651071
• Molar Refractivity: 78.979 cm^3
• Polarizability: 31.482157 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 4.606

Product Information

• Purity: 95%