2-tert-butyl-1,3-benzoxazol-5-amine

• ChemBase ID: 256290
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: n1c(oc2c1cc(N)cc2)C(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)C(C)(C)C
• InChI: InChI=1S/C11H14N2O/c1-11(2,3)10-13-8-6-7(12)4-5-9(8)14-10/h4-6H,12H2,1-3H3
• InChIKey: YAIJJYNDSHDPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-tert-butyl-1,3-benzoxazol-5-amine
• Synonyms: 2-tert-butyl-1,3-benzoxazol-5-amine

Database IDs

• CAS Number: 1017046-27-3
• MDL Number: MFCD09947725
• PubChem SID: 164312200
• PubChem CID: 24708138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4123304
• LogD (pH = 7.4): 2.4135253
• Log P: 2.4135406
• Molar Refractivity: 55.5666 cm^3
• Polarizability: 22.256783 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.459

Product Information

• Purity: 95%