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143259-56-7 molecular structure
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tert-butyl 3-bromo-1H-indole-1-carboxylate

ChemBase ID: 66386
Molecular Formular: C13H14BrNO2
Molecular Mass: 296.15976
Monoisotopic Mass: 295.02079069
SMILES and InChIs

SMILES:
n1(cc(c2ccccc12)Br)C(=O)OC(C)(C)C
Canonical SMILES:
Brc1cn(c2c1cccc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H14BrNO2/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15/h4-8H,1-3H3
InChIKey:
DMNYMGSBBRRGOW-UHFFFAOYSA-N

Cite this record

CBID:66386 http://www.chembase.cn/molecule-66386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-bromo-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 3-bromoindole-1-carboxylate
Synonyms
3-Bromoindole-1-carboxylic acid tert-butyl ester
3-Bromoindole, N-BOC protected 98%
3-Bromoindole-1-carboxylic acid tert-butyl ester
1-Boc-3-Bromoindole
CAS Number
143259-56-7
MDL Number
MFCD05864772
PubChem SID
162032124
PubChem CID
20097636

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8338203  LogD (pH = 7.4) 3.8338203 
Log P 3.8338203  Molar Refractivity 69.4668 cm3
Polarizability 28.201977 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% 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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