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467435-75-2 molecular structure
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tert-butyl 2-ethynyl-1H-pyrrole-1-carboxylate

ChemBase ID: 168785
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
c1ccn(c1C#C)C(=O)OC(C)(C)C
Canonical SMILES:
C#Cc1cccn1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H13NO2/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h1,6-8H,2-4H3
InChIKey:
BXYGCGZVOKUUCH-UHFFFAOYSA-N

Cite this record

CBID:168785 http://www.chembase.cn/molecule-168785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-ethynyl-1H-pyrrole-1-carboxylate
IUPAC Traditional name
tert-butyl 2-ethynylpyrrole-1-carboxylate
Synonyms
2-Ethynyl-1H-pyrrole-1-carboxylic Acid 1,1-Dimethylethyl Ester
2-Ethynylpyrrole-1-carboxylic Acid, t-Butyl Ester
CAS Number
467435-75-2
PubChem SID
162262917
PubChem CID
29980128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E932325 external link Add to cart
PubChem 29980128 external link
Data Source Data ID Price
TRC
E932325 external link Add to cart Please log in.
Data Source Data ID
PubChem 29980128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1170263  LogD (pH = 7.4) 2.1170263 
Log P 2.1170263  Molar Refractivity 50.5661 cm3
Polarizability 20.559639 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethy Acetate expand Show data source
Apperance
Red to Brown Oil expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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