2-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 229190
• Molecular Formular: C18H14N2
• Molecular Mass: 258.31716
• Monoisotopic Mass: 258.11569846
• SMILES: c1(nc2c([nH]1)cccc2)Cc1c2c(ccc1)cccc2
• Canonical SMILES: c1ccc2c(c1)c(ccc2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H14N2/c1-2-9-15-13(6-1)7-5-8-14(15)12-18-19-16-10-3-4-11-17(16)20-18/h1-11H,12H2,(H,19,20)
• InChIKey: VJRPHCDQRJAVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(naphthalen-1-ylmethyl)-1H-1,3-benzodiazole
• Synonyms: 2-Naphthalen-1-ylmethyl-1H-benzoimidazole

Database IDs

• CAS Number: 42268-60-0
• MDL Number: MFCD00754353
• PubChem SID: 164285100
• PubChem CID: 170629

CALCULATED PROPERTIES

• Acid pKa: 12.228475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7213507
• LogD (pH = 7.4): 4.194358
• Log P: 4.206385
• Molar Refractivity: 80.5813 cm^3
• Polarizability: 33.75164 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.576

Product Information

• Purity: 95%