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14741-71-0 molecular structure
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ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate

ChemBase ID: 229136
Molecular Formular: C11H12N2O2
Molecular Mass: 204.22518
Monoisotopic Mass: 204.08987763
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)CC(=O)OCC
Canonical SMILES:
CCOC(=O)Cc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C11H12N2O2/c1-2-15-11(14)7-10-12-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey:
JTVPWPDLKUQDAU-UHFFFAOYSA-N

Cite this record

CBID:229136 http://www.chembase.cn/molecule-229136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate
IUPAC Traditional name
ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate
Synonyms
(1H-Benzoimidazol-2-yl)-acetic acid ethyl ester
CAS Number
14741-71-0
MDL Number
MFCD00624872
PubChem SID
164285046
PubChem CID
308071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01371 external link Add to cart Please log in.
Data Source Data ID
PubChem 308071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.5993  H Acceptors
H Donor LogD (pH = 5.5) 1.6188698 
LogD (pH = 7.4) 1.7748138  Log P 1.7774992 
Molar Refractivity 55.271 cm3 Polarizability 22.771763 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
Hydrophobicity(logP)
1.772 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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