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

• ChemBase ID: 264659
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: c1(n(c2c(n1)cccc2)C(C)(C)C)N
• Canonical SMILES: Nc1nc2c(n1C(C)(C)C)cccc2
• InChI: InChI=1S/C11H15N3/c1-11(2,3)14-9-7-5-4-6-8(9)13-10(14)12/h4-7H,1-3H3,(H2,12,13)
• InChIKey: HDEFXNYIQDDCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-tert-butyl-1,3-benzodiazol-2-amine
• Synonyms: 1-tert-butyl-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD11202297
• PubChem SID: 164320569
• PubChem CID: 15034538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0058739
• LogD (pH = 7.4): 1.8315835
• Log P: 2.3924637
• Molar Refractivity: 57.8445 cm^3
• Polarizability: 23.104652 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.533

Product Information

• Purity: 95%