4-tert-butyl-1H-imidazol-2-amine

• ChemBase ID: 802311
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: [nH]1c(nc(c1)C(C)(C)C)N
• Canonical SMILES: CC(c1nc([nH]c1)N)(C)C
• InChI: InChI=1S/C7H13N3/c1-7(2,3)5-4-9-6(8)10-5/h4H,1-3H3,(H3,8,9,10)
• InChIKey: MNIQADNVKFMQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1H-imidazol-2-amine
• IUPAC Traditional name: 4-tert-butyl-1H-imidazol-2-amine
• Synonyms: 4-TERT-BUTYL-1H-IMIDAZOL-2-AMINE

Database IDs

• CAS Number: 82560-19-8

CALCULATED PROPERTIES

• Acid pKa: 14.9218235
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.10558316
• LogD (pH = 7.4): 0.3620739
• Log P: 1.6410065
• Molar Refractivity: 41.4804 cm^3
• Polarizability: 15.567286 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%