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128843-46-9 molecular structure
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(2E)-3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)prop-2-enoic acid

ChemBase ID: 39829
Molecular Formular: C15H13NO3
Molecular Mass: 255.26862
Monoisotopic Mass: 255.08954328
SMILES and InChIs

SMILES:
c1(cn(c(c1)/C=C/C(=O)O)C)C(=O)c1ccccc1
Canonical SMILES:
OC(=O)/C=C/c1cc(cn1C)C(=O)c1ccccc1
InChI:
InChI=1S/C15H13NO3/c1-16-10-12(9-13(16)7-8-14(17)18)15(19)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/b8-7+
InChIKey:
UNTMSWHXFUXDFN-BQYQJAHWSA-N

Cite this record

CBID:39829 http://www.chembase.cn/molecule-39829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enoic acid
Synonyms
3-(4-Benzoyl-1-methyl-1H-pyrrol-2-yl)acrylic acid
CAS Number
128843-46-9
MDL Number
MFCD03791143
PubChem SID
161003136
PubChem CID
5278563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5278563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8597078  H Acceptors
H Donor LogD (pH = 5.5) 1.1744478 
LogD (pH = 7.4) -0.41494069  Log P 2.8190005 
Molar Refractivity 73.1684 cm3 Polarizability 27.313828 Å3
Polar Surface Area 59.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178 - 180 °C expand Show data source
178-180°C expand Show data source
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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