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

• ChemBase ID: 71662
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: n1c([nH]c2c1cccc2)CC(C)(C)C
• Canonical SMILES: CC(Cc1nc2c([nH]1)cccc2)(C)C
• InChI: InChI=1S/C12H16N2/c1-12(2,3)8-11-13-9-6-4-5-7-10(9)14-11/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: CVJIEBDNQRFHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136670-88-7
• MDL Number: MFCD04339039
• PubChem SID: 162037120
• PubChem CID: 583423

CALCULATED PROPERTIES

• Acid pKa: 12.50766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4558907
• LogD (pH = 7.4): 3.0927958
• Log P: 3.1147394
• Molar Refractivity: 57.6608 cm^3
• Polarizability: 23.853153 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.69

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%