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

• ChemBase ID: 277418
• Molecular Formular: C17H12N2
• Molecular Mass: 244.29058
• Monoisotopic Mass: 244.10004839
• SMILES: c1(nc2c([nH]1)cccc2)c1c2c(ccc1)cccc2
• Canonical SMILES: c1ccc2c(c1)c(ccc2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H12N2/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17/h1-11H,(H,18,19)
• InChIKey: PAOHHYDZFURJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01564700
• PubChem SID: 164333328
• PubChem CID: 286183

CALCULATED PROPERTIES

• Acid pKa: 11.393181
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.14848
• LogD (pH = 7.4): 4.2718644
• Log P: 4.273751
• Molar Refractivity: 86.5203 cm^3
• Polarizability: 32.74279 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 4.837

Product Information

• Purity: 95%