Home > Compound List > Compound details
100750-39-8 molecular structure
click picture or here to close

1-acetyl-5-phenyl-1H-pyrrol-3-yl acetate

ChemBase ID: 159067
Molecular Formular: C14H13NO3
Molecular Mass: 243.25792
Monoisotopic Mass: 243.08954328
SMILES and InChIs

SMILES:
c1c(cc(n1C(=O)C)c1ccccc1)OC(=O)C
Canonical SMILES:
CC(=O)Oc1cn(c(c1)c1ccccc1)C(=O)C
InChI:
InChI=1S/C14H13NO3/c1-10(16)15-9-13(18-11(2)17)8-14(15)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKey:
WKSITCBIIIHVSF-UHFFFAOYSA-N

Cite this record

CBID:159067 http://www.chembase.cn/molecule-159067.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-acetyl-5-phenyl-1H-pyrrol-3-yl acetate
IUPAC Traditional name
1-acetyl-5-phenylpyrrol-3-yl acetate
Synonyms
1-[4-(Acetyloxy)-2-phenyl-1H-pyrrol-1-yl]ethanone
1-Acetyl-5-phenyl-1H-pyrrol-3-ol Acetate
N-Acetyl-3-acetoxy-5-phenylpyrrole
CAS Number
100750-39-8
PubChem SID
162253202
PubChem CID
13785326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13785326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5474265  LogD (pH = 7.4) 1.5474265 
Log P 1.5474265  Molar Refractivity 66.2332 cm3
Polarizability 27.13828 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Orange Solid expand Show data source
Melting Point
55-57°C expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle