tert-butyl N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate

• ChemBase ID: 21424
• Molecular Formular: C9H15BrN2O3
• Molecular Mass: 279.131
• Monoisotopic Mass: 278.02660435
• SMILES: C(=O)(NCC1ON=C(C1)Br)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1ON=C(C1)Br
• InChI: InChI=1S/C9H15BrN2O3/c1-9(2,3)14-8(13)11-5-6-4-7(10)12-15-6/h6H,4-5H2,1-3H3,(H,11,13)
• InChIKey: AHAHZEKELWWMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
• Synonyms: (3-Bromo-4,5-dihydro-isoxazol-5-ylmethyl)carbamic acid tert-butyl ester; (3-Bromo-4,5-dihydro-5-isoxazolylmethyl)carbamic acid tert-butyl ester; N-tert-Butoxycarbonyl-3-bromo-2-isoxazolidine-5-methylamine; N-Boc-3-bromo-2-isoxazoline-5-methylamine; tert-Butyl ((3-broMo-4,5-dihydroisoxazol-5-yl)Methyl)carbaMate; (3-Bromo-4,5-dihydro-isoxazol-5-ylmethyl)-carbamic acid tert-butyl ester; N-Boc-3-溴-2-异噁唑啉-5-甲胺

Database IDs

• CAS Number: 109770-82-3
• EC Number: None
• MDL Number: MFCD08741480
• PubChem SID: 160984731
• PubChem CID: 13637723

CALCULATED PROPERTIES

• Acid pKa: 13.433369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5406849
• LogD (pH = 7.4): 1.5406991
• Log P: 1.5406996
• Molar Refractivity: 58.0384 cm^3
• Polarizability: 22.87581 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%