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1209183-93-6 molecular structure
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tert-butyl 5,6-dichloro-1H-indole-1-carboxylate

ChemBase ID: 66936
Molecular Formular: C13H13Cl2NO2
Molecular Mass: 286.15382
Monoisotopic Mass: 285.03233402
SMILES and InChIs

SMILES:
n1(ccc2cc(c(cc12)Cl)Cl)C(=O)OC(C)(C)C
Canonical SMILES:
Clc1cc2ccn(c2cc1Cl)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H13Cl2NO2/c1-13(2,3)18-12(17)16-5-4-8-6-9(14)10(15)7-11(8)16/h4-7H,1-3H3
InChIKey:
AHHMXWQXWDGZRX-UHFFFAOYSA-N

Cite this record

CBID:66936 http://www.chembase.cn/molecule-66936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5,6-dichloro-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 5,6-dichloroindole-1-carboxylate
Synonyms
1-Boc-5,6-Dichloro-1H-indole
CAS Number
1209183-93-6
MDL Number
MFCD09909712
PubChem SID
162032672
PubChem CID
45789932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45789932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.273157  LogD (pH = 7.4) 4.273157 
Log P 4.273157  Molar Refractivity 71.4536 cm3
Polarizability 29.259699 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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