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164365-88-2 molecular structure
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tert-butyl N-(4-bromobutyl)carbamate

ChemBase ID: 139796
Molecular Formular: C9H18BrNO2
Molecular Mass: 252.14872
Monoisotopic Mass: 251.05209082
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCCCBr
Canonical SMILES:
BrCCCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-7H2,1-3H3,(H,11,12)
InChIKey:
GKGFAEREWWZBKY-UHFFFAOYSA-N

Cite this record

CBID:139796 http://www.chembase.cn/molecule-139796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(4-bromobutyl)carbamate
IUPAC Traditional name
tert-butyl N-(4-bromobutyl)carbamate
Synonyms
tert-Butyl N-(4-bromobutyl)carbamate
4-(Boc-amino)butyl bromide
N-(4-Bromobutyl)carbamic Acid 1,1-Dimethylethyl Ester
N-(tert-Butoxycarbonyl)-1-bromobutan-4-ylamine
4-(t-Boc-amino)-1-butyl Bromide
4-(BOC-AMINO)BUTYL BROMIDE
N-(4-溴丁基)氨基甲酸叔丁酯
4-(Boc-氨基)丁基溴
CAS Number
164365-88-2
MDL Number
MFCD06201020
PubChem SID
162234044
24889343
PubChem CID
10868765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10868765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.187098  H Acceptors
H Donor LogD (pH = 5.5) 2.293946 
LogD (pH = 7.4) 2.293946  Log P 2.293946 
Molar Refractivity 56.6286 cm3 Polarizability 21.994324 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Low Melting Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (AT) expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
~5% 1-boc-pyrrolidine expand Show data source
Linear Formula
Br(CH2)4NHCO2C(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 90303 external link
Other Notes
Building block for the synthesis of natural products and biologically active compounds.1,2
Packaging
2.5 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bendale, P., et al.: J. Med. Chem., 50, 4585 (2007)
  • • Lansdell, M., et al.: Bioorg. Med. Chem. Lett., 18, 4944 (2007)
  • • Imaeda, Y., et al.: Bioorg. Med. Chem., 16, 2243 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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