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889957-78-2 molecular structure
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ethyl 5-methoxy-1H-1,3-benzodiazole-2-carboxylate

ChemBase ID: 810748
Molecular Formular: C11H12N2O3
Molecular Mass: 220.22458
Monoisotopic Mass: 220.08479225
SMILES and InChIs

SMILES:
c12[nH]c(nc1cc(cc2)OC)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nc2c([nH]1)ccc(c2)OC
InChI:
InChI=1S/C11H12N2O3/c1-3-16-11(14)10-12-8-5-4-7(15-2)6-9(8)13-10/h4-6H,3H2,1-2H3,(H,12,13)
InChIKey:
CAJQEGGGYFNMCW-UHFFFAOYSA-N

Cite this record

CBID:810748 http://www.chembase.cn/molecule-810748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-methoxy-1H-1,3-benzodiazole-2-carboxylate
IUPAC Traditional name
ethyl 5-methoxy-1H-1,3-benzodiazole-2-carboxylate
Synonyms
5-METHOXY-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID ETHYL ESTER
CAS Number
889957-78-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29560 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29560 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.025436  H Acceptors
H Donor LogD (pH = 5.5) 1.6378677 
LogD (pH = 7.4) 1.5597469  Log P 1.6396625 
Molar Refractivity 57.6828 cm3 Polarizability 23.439434 Å3
Polar Surface Area 64.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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