Home > Compound List > Compound details
20513-61-5 molecular structure
click picture or here to close

1-[2-(1H-imidazol-1-yl)phenyl]ethan-1-one

ChemBase ID: 253652
Molecular Formular: C11H10N2O
Molecular Mass: 186.2099
Monoisotopic Mass: 186.07931295
SMILES and InChIs

SMILES:
n1(c2c(C(=O)C)cccc2)cncc1
Canonical SMILES:
CC(=O)c1ccccc1n1cncc1
InChI:
InChI=1S/C11H10N2O/c1-9(14)10-4-2-3-5-11(10)13-7-6-12-8-13/h2-8H,1H3
InChIKey:
CUBZSVCEOTUDGR-UHFFFAOYSA-N

Cite this record

CBID:253652 http://www.chembase.cn/molecule-253652.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(1H-imidazol-1-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-[2-(imidazol-1-yl)phenyl]ethanone
Synonyms
1-[2-(1H-imidazol-1-yl)phenyl]ethanone
CAS Number
20513-61-5
MDL Number
MFCD00127221
PubChem SID
164309562
PubChem CID
1473573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-27489 external link Add to cart Please log in.
Data Source Data ID
PubChem 1473573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.028187  H Acceptors
H Donor LogD (pH = 5.5) -0.06965466 
LogD (pH = 7.4) 0.5318823  Log P 0.5694 
Molar Refractivity 64.4092 cm3 Polarizability 21.160698 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.39 expand Show data source
Purity
95% 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