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4248-19-5 molecular structure
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tert-butyl carbamate

ChemBase ID: 69301
Molecular Formular: C5H11NO2
Molecular Mass: 117.14634
Monoisotopic Mass: 117.0789786
SMILES and InChIs

SMILES:
C(=O)(N)OC(C)(C)C
Canonical SMILES:
NC(=O)OC(C)(C)C
InChI:
InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
InChIKey:
LFKDJXLFVYVEFG-UHFFFAOYSA-N

Cite this record

CBID:69301 http://www.chembase.cn/molecule-69301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl carbamate
IUPAC Traditional name
tert-butyl carbamate
Synonyms
Boc-amide
tert-Butyl carbamate
tert-Butyl carbamate
Carbamic acid tert-butyl ester
Boc-胺
氨基甲酸叔丁酯
CAS Number
4248-19-5
EC Number
224-209-3
MDL Number
MFCD00007962
Beilstein Number
1744500
PubChem SID
24853021
162035028
24850207
PubChem CID
77922

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.756227  H Acceptors
H Donor LogD (pH = 5.5) 0.64296246 
LogD (pH = 7.4) 0.64296246  Log P 0.64296246 
Molar Refractivity 29.8951 cm3 Polarizability 11.874916 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-108 °C(lit.) expand Show data source
105-110°C expand Show data source
106-110°C expand Show data source
107-109 °C expand Show data source
109 - 111°C expand Show data source
Hydrophobicity(logP)
0.533 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
Purity
≥98.0% (CHN) expand Show data source
95% 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
NH2COOC(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 167398 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reacts with allylic selenides in the presence of NCS and base to give carbamates of allylic amines, via [2,3]-sigmatropic rearrangement of an intermediate selenimide: J. Org. Chem., 49, 3647 (1984):
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PATENTS

PATENTS

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INTERNET

INTERNET

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