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220499-13-8 molecular structure
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tert-butyl 4-(bromomethyl)-1H-indole-1-carboxylate

ChemBase ID: 63637
Molecular Formular: C14H16BrNO2
Molecular Mass: 310.18634
Monoisotopic Mass: 309.03644076
SMILES and InChIs

SMILES:
c1c2c(cccc2CBr)n(C(=O)OC(C)(C)C)c1
Canonical SMILES:
BrCc1cccc2c1ccn2C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-8-7-11-10(9-15)5-4-6-12(11)16/h4-8H,9H2,1-3H3
InChIKey:
VZNWJFMNSJLKHX-UHFFFAOYSA-N

Cite this record

CBID:63637 http://www.chembase.cn/molecule-63637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(bromomethyl)-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(bromomethyl)indole-1-carboxylate
Synonyms
tert-Butyl 4-(bromomethyl)indole-1-carboxylate
CAS Number
220499-13-8
MDL Number
MFCD09834882
PubChem SID
162029376
PubChem CID
12148525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068957 external link Add to cart Please log in.
Data Source Data ID
PubChem 12148525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.837805  LogD (pH = 7.4) 3.837805 
Log P 3.837805  Molar Refractivity 74.6944 cm3
Polarizability 29.927097 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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