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36016-38-3 molecular structure
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tert-butyl N-hydroxycarbamate

ChemBase ID: 63641
Molecular Formular: C5H11NO3
Molecular Mass: 133.14574
Monoisotopic Mass: 133.07389322
SMILES and InChIs

SMILES:
O(C(C)(C)C)C(=O)NO
Canonical SMILES:
ONC(=O)OC(C)(C)C
InChI:
InChI=1S/C5H11NO3/c1-5(2,3)9-4(7)6-8/h8H,1-3H3,(H,6,7)
InChIKey:
DRDVJQOGFWAVLH-UHFFFAOYSA-N

Cite this record

CBID:63641 http://www.chembase.cn/molecule-63641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-hydroxycarbamate
IUPAC Traditional name
tert-butyl N-hydroxycarbamate
Synonyms
tert-Butyl N-hydroxycarbamate
N-Boc-hydroxylamine
N-(tert-Butoxycarbonyl)hydroxylamine
tert-Butyl N-hydroxycarbamate
N-tert-Butoxycarbonylhydroxylamine
N-叔丁氧羰基羟胺
N-羟基氨基甲酸叔丁酯
N-Boc-羟基胺
CAS Number
36016-38-3
EC Number
252-836-2
MDL Number
MFCD00002107
Beilstein Number
1756546
PubChem SID
24879088
162029380
24853547
PubChem CID
97534

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.455683  H Acceptors
H Donor LogD (pH = 5.5) 0.6393041 
LogD (pH = 7.4) 0.60348445  Log P 0.6397807 
Molar Refractivity 31.6597 cm3 Polarizability 12.556731 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53 - 55°C expand Show data source
53-55 °C expand Show data source
53-55 °C(lit.) expand Show data source
55-58°C expand Show data source
Hydrophobicity(logP)
0.368 expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
>95% expand Show data source
≥98% expand Show data source
≥98.0% (N) expand Show data source
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)3COCONHOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 226157 external link
Packaging
1, 5 g in glass bottle
Application
Preparation of azridines via cycloaddition of azides with nitroso Diels-Alder adducts.1
Reagent for the synthesis of hydroxylamine derivatives, t-butyl-N-(acyloxy)carbamates, and N,O-diacylated N-hydroxyarylsulfonamides.
Sigma Aldrich - 55005 external link
Other Notes
Reagent for the synthesis of α-aminoxy acids 1,2; intermediate for the preparation of hydroxamic acids 3; mild oxidation of hydroxamic acids to acyl nitroso compds. and CA 4

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Precursor of O-substituted hydroxylamines, including the unstable O-acyl and O-sulfonylhydroxylamines which, having a good leaving group on nitrogen, are powerful aminating agents: J. Am. Chem. Soc.,82, 3133 (1960); Tetrahedron, 29, 1063 (1973); Synthesis, 140 (1972). For a review of O-mesitylenesulfonylhydroxylamine and related compounds, see: Synthesis, 1 (1977).
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PATENTS

PATENTS

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INTERNET

INTERNET

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