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34600-55-0 molecular structure
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1-ethenyl-1H-pyrrole-2-carboxylic acid

ChemBase ID: 12682
Molecular Formular: C7H7NO2
Molecular Mass: 137.13598
Monoisotopic Mass: 137.04767847
SMILES and InChIs

SMILES:
c1cc(n(c1)C=C)C(=O)O
Canonical SMILES:
C=Cn1cccc1C(=O)O
InChI:
InChI=1S/C7H7NO2/c1-2-8-5-3-4-6(8)7(9)10/h2-5H,1H2,(H,9,10)
InChIKey:
QKMWGJRTHOVYTE-UHFFFAOYSA-N

Cite this record

CBID:12682 http://www.chembase.cn/molecule-12682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethenyl-1H-pyrrole-2-carboxylic acid
IUPAC Traditional name
1-ethenylpyrrole-2-carboxylic acid
Synonyms
1-Vinyl-1H-pyrrole-2-carboxylic acid
CAS Number
34600-55-0
MDL Number
MFCD02823748
PubChem SID
160975989
PubChem CID
586189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
010084 external link Add to cart Please log in.
Data Source Data ID
PubChem 586189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5768728  H Acceptors
H Donor LogD (pH = 5.5) -0.558596 
LogD (pH = 7.4) -1.9919064  Log P 1.3590645 
Molar Refractivity 36.5394 cm3 Polarizability 13.894571 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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