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83935-44-8 molecular structure
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methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate

ChemBase ID: 39918
Molecular Formular: C14H15NO2
Molecular Mass: 229.2744
Monoisotopic Mass: 229.11027873
SMILES and InChIs

SMILES:
n1(c2c(C(=O)OC)cccc2)c(ccc1C)C
Canonical SMILES:
COC(=O)c1ccccc1n1c(C)ccc1C
InChI:
InChI=1S/C14H15NO2/c1-10-8-9-11(2)15(10)13-7-5-4-6-12(13)14(16)17-3/h4-9H,1-3H3
InChIKey:
XWUUKZWECVYABW-UHFFFAOYSA-N

Cite this record

CBID:39918 http://www.chembase.cn/molecule-39918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate
IUPAC Traditional name
methyl 2-(2,5-dimethylpyrrol-1-yl)benzoate
Synonyms
Methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)-benzenecarboxylate
methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylate
Methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylate 95%
CAS Number
83935-44-8
MDL Number
MFCD01125269
PubChem SID
161003225
PubChem CID
2763365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7384  LogD (pH = 7.4) 2.7384 
Log P 2.7384  Molar Refractivity 78.1351 cm3
Polarizability 26.269499 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)
Boiling Point
86 °C @ 0.1 mBar expand Show data source
86°C/0.1mm expand Show data source
86/0.1mBar°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
>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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