2-(4-tert-butylphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 313171
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: c1ccc2c(c1)nc([nH]2)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1nc2c([nH]1)cccc2)(C)C
• InChI: InChI=1S/C17H18N2/c1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16/h4-11H,1-3H3,(H,18,19)
• InChIKey: LQUNNCQSFFKSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-1H-1,3-benzodiazole
• Synonyms: ZLN005

Database IDs

• CAS Number: 49671-76-3

CALCULATED PROPERTIES

• Acid pKa: 11.534853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.668144
• LogD (pH = 7.4): 4.82681
• Log P: 4.8293304
• Molar Refractivity: 88.736 cm^3
• Polarizability: 32.371647 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base