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261732-38-1 molecular structure
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tert-butyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate

ChemBase ID: 67182
Molecular Formular: C13H16BrNO2
Molecular Mass: 298.17564
Monoisotopic Mass: 297.03644076
SMILES and InChIs

SMILES:
N1(CCc2cc(ccc12)Br)C(=O)OC(C)(C)C
Canonical SMILES:
Brc1ccc2c(c1)CCN2C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3
InChIKey:
UOCVSZYBRMGQOL-UHFFFAOYSA-N

Cite this record

CBID:67182 http://www.chembase.cn/molecule-67182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
Synonyms
tert-Butyl 5-bromoindoline-1-carboxylate
1,1-Dimethylethyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate
5-Bromo-1-(tert-butyloxycarbonyl)-2,3-dihydro-1H-indole
5-Bromo-2,3-dihydroindole-1-carboxylic Acid 1,1-Dimethylethyl Ester
5-Bromoindole-1-carboxylic Acid tert-Butyl Ester
tert-Butyl 5-bromoindoline-1-carboxylate
1-Boc-5-bromoindoline
CAS Number
261732-38-1
MDL Number
MFCD08059280
PubChem SID
162032918
PubChem CID
21865438

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.556914  LogD (pH = 7.4) 3.556914 
Log P 3.556914  Molar Refractivity 70.3985 cm3
Polarizability 27.170109 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White Solid expand Show data source
Storage Warning
IRRITANT 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B683980 external link
Protected 5-Bromoindoline (B684610). A brominated indoline derivative and a product of biocatalyzed halogenation of nucleobase analogs. 5-Bromoindoline is used in the synthetic preparation of biologically active compounds such as selective human β3 adrene

REFERENCES

REFERENCES

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  • • Mathvink, R.J. et al.: Bioorg. Med. Chem. Lett., 9, 1869 (1999)
  • • Medici, R. et al.: Biotechnol. Lett., 33, 1999 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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