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

• ChemBase ID: 61395
• Molecular Formular: C15H14N2
• Molecular Mass: 222.28506
• Monoisotopic Mass: 222.11569846
• SMILES: n1c([nH]c2c1cccc2)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)
• InChIKey: BMLOBNVUJHKONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-phenylethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-Phenylethyl)-1H-benzimidazole; 2-(2-phenylethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD00717221
• PubChem SID: 162027136
• PubChem CID: 291053

CALCULATED PROPERTIES

• Acid pKa: 12.560825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9664047
• LogD (pH = 7.4): 3.6367364
• Log P: 3.6614773
• Molar Refractivity: 68.7321 cm^3
• Polarizability: 27.87758 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.781

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%