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928653-79-6 molecular structure
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tert-butyl 5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

ChemBase ID: 23808
Molecular Formular: C12H12ClIN2O2
Molecular Mass: 378.59335
Monoisotopic Mass: 377.96320331
SMILES and InChIs

SMILES:
c1(cnc2c(c1)c(cn2C(=O)OC(C)(C)C)I)Cl
Canonical SMILES:
Clc1cnc2c(c1)c(I)cn2C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H12ClIN2O2/c1-12(2,3)18-11(17)16-6-9(14)8-4-7(13)5-15-10(8)16/h4-6H,1-3H3
InChIKey:
FHBLBHBXDKLIJN-UHFFFAOYSA-N

Cite this record

CBID:23808 http://www.chembase.cn/molecule-23808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
IUPAC Traditional name
tert-butyl 5-chloro-3-iodopyrrolo[2,3-b]pyridine-1-carboxylate
Synonyms
5-Chloro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester
5-Chloro-3-iodo-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester
CAS Number
928653-79-6
MDL Number
MFCD08741533
PubChem SID
160987115
PubChem CID
24229234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7478464  LogD (pH = 7.4) 3.7478466 
Log P 3.7478466  Molar Refractivity 77.807 cm3
Polarizability 31.058739 Å3 Polar Surface Area 44.12 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
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C12H12ClIN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000916 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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