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MFCD03001192 molecular structure
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methyl 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylate

ChemBase ID: 40105
Molecular Formular: C14H12ClNO3
Molecular Mass: 277.70298
Monoisotopic Mass: 277.05057093
SMILES and InChIs

SMILES:
c1(cc([nH]c1)C(=O)OC)C(=O)Cc1ccc(Cl)cc1
Canonical SMILES:
COC(=O)c1[nH]cc(c1)C(=O)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C14H12ClNO3/c1-19-14(18)12-7-10(8-16-12)13(17)6-9-2-4-11(15)5-3-9/h2-5,7-8,16H,6H2,1H3
InChIKey:
JRARZDPXDKMNNQ-UHFFFAOYSA-N

Cite this record

CBID:40105 http://www.chembase.cn/molecule-40105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylate
IUPAC Traditional name
methyl 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylate
Synonyms
Methyl 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylate
MDL Number
MFCD03001192
PubChem SID
162044868
PubChem CID
2763394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.4389715  H Acceptors
H Donor LogD (pH = 5.5) 2.9725919 
LogD (pH = 7.4) 2.9688356  Log P 2.97264 
Molar Refractivity 72.6491 cm3 Polarizability 27.69054 Å3
Polar Surface Area 59.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
177 - 180 °C expand Show data source
177-180°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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