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85795-19-3 molecular structure
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methyl 4-acetyl-1-methyl-1H-pyrrole-2-carboxylate

ChemBase ID: 41584
Molecular Formular: C9H11NO3
Molecular Mass: 181.18854
Monoisotopic Mass: 181.07389322
SMILES and InChIs

SMILES:
c1(n(cc(c1)C(=O)C)C)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(cn1C)C(=O)C
InChI:
InChI=1S/C9H11NO3/c1-6(11)7-4-8(9(12)13-3)10(2)5-7/h4-5H,1-3H3
InChIKey:
YHKGXMRDJTWJIL-UHFFFAOYSA-N

Cite this record

CBID:41584 http://www.chembase.cn/molecule-41584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-acetyl-1-methyl-1H-pyrrole-2-carboxylate
IUPAC Traditional name
methyl 4-acetyl-1-methylpyrrole-2-carboxylate
Synonyms
Methyl 4-acetyl-1-methyl-1H-pyrrole-2-carboxylate
CAS Number
85795-19-3
MDL Number
MFCD00141903
PubChem SID
162046347
PubChem CID
2764011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.703104  H Acceptors
H Donor LogD (pH = 5.5) 0.7579316 
LogD (pH = 7.4) 0.7579316  Log P 0.7579316 
Molar Refractivity 48.0191 cm3 Polarizability 18.004337 Å3
Polar Surface Area 48.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91 - 93 °C expand Show data source
91-93°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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