2-tert-butyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 17907
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: c12c(nc([nH]1)C(C)(C)C)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C(C)(C)C
• InChI: InChI=1S/C11H15N3/c1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10/h4-6H,12H2,1-3H3,(H,13,14)
• InChIKey: SLZVZHKZDFTTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-1,3-benzodiazol-5-amine; 2-tert-butyl-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-tert-butyl-1H-1,3-benzodiazol-5-amine; 2-tert-butyl-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-tert-Butyl-1H-benzoimidazol-5-ylamine; 2-tert-Butyl-1H-benzimidazol-5-amine; 2-(tert-butyl)-1H-benzo[d]imidazol-6-amine

Database IDs

• CAS Number: 177843-66-2
• MDL Number: MFCD05263240
• PubChem SID: 160981214
• PubChem CID: 2113448

CALCULATED PROPERTIES

• Acid pKa: 13.280147
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0300988
• LogD (pH = 7.4): 2.0388806
• Log P: 2.3531792
• Molar Refractivity: 57.812 cm^3
• Polarizability: 23.105145 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Partition Coefficient: 2.186
• Hydrophobicity(logP): 2.609

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%