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109770-82-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:21424 http://www.chembase.cn/molecule-21424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
109770-82-3
EC Number
None
MDL Number
MFCD08741480
PubChem SID
160984731
PubChem CID
13637723

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.433369  H Acceptors
H Donor LogD (pH = 5.5) 1.5406849 
LogD (pH = 7.4) 1.5406991  Log P 1.5406996 
Molar Refractivity 58.0384 cm3 Polarizability 22.87581 Å3
Polar Surface Area 59.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-72°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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