tert-butyl N-(5-amino-1,2-benzoxazol-3-yl)carbamate

• ChemBase ID: 293856
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: C(C)(C)(C)OC(=O)Nc1noc2c1cc(cc2)N
• Canonical SMILES: O=C(Nc1noc2c1cc(N)cc2)OC(C)(C)C
• InChI: InChI=1S/C12H15N3O3/c1-12(2,3)17-11(16)14-10-8-6-7(13)4-5-9(8)18-15-10/h4-6H,13H2,1-3H3,(H,14,15,16)
• InChIKey: VKHZQNDFOLJRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-amino-1,2-benzoxazol-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-amino-1,2-benzoxazol-3-yl)carbamate
• Synonyms: tert-Butyl (5-aminobenzo[d]isoxazol-3-yl)carbamate

Database IDs

• CAS Number: 380629-73-2
• PubChem SID: 180679387
• PubChem CID: 45789880

CALCULATED PROPERTIES

• Acid pKa: 12.40825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.031684
• LogD (pH = 7.4): 2.0331392
• Log P: 2.0331619
• Molar Refractivity: 69.1338 cm^3
• Polarizability: 26.080256 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%