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

• ChemBase ID: 285772
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)N
• Canonical SMILES: Nc1oc2c(n1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C11H14N2O/c1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9/h4-6H,1-3H3,(H2,12,13)
• InChIKey: DQUOOHJLHOWIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13813522
• PubChem SID: 180671303
• PubChem CID: 28665566

CALCULATED PROPERTIES

• Acid pKa: 13.898827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7196417
• LogD (pH = 7.4): 2.720238
• Log P: 2.7202458
• Molar Refractivity: 55.5627 cm^3
• Polarizability: 22.25621 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.914

Product Information

• Purity: 95%