tert-butyl N-[(3-bromo-1,2-oxazol-5-yl)methyl]carbamate

• ChemBase ID: 64194
• Molecular Formular: C9H13BrN2O3
• Molecular Mass: 277.11512
• Monoisotopic Mass: 276.01095429
• SMILES: c1c(onc1Br)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1onc(c1)Br
• InChI: InChI=1S/C9H13BrN2O3/c1-9(2,3)14-8(13)11-5-6-4-7(10)12-15-6/h4H,5H2,1-3H3,(H,11,13)
• InChIKey: XKNWOSFDTIOWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-bromo-1,2-oxazol-5-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-bromo-1,2-oxazol-5-yl)methyl]carbamate
• Synonyms: 5-(Aminomethyl)-3-bromoisoxazole, N-BOC protected; 3-Bromo-5-(N-Boc)aminomethylisoxazole; N-Boc-5-(Aminomethyl)-3-bromoisoxazole

Database IDs

• CAS Number: 903131-45-3; 154016-57-6
• MDL Number: MFCD06795882
• PubChem SID: 162029933
• PubChem CID: 16427105

CALCULATED PROPERTIES

• Acid pKa: 12.24338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8499327
• LogD (pH = 7.4): 1.8499273
• Log P: 1.8499328
• Molar Refractivity: 59.1889 cm^3
• Polarizability: 22.38616 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%