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167487-83-4 molecular structure
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ethyl 1H-1,3-benzodiazole-7-carboxylate

ChemBase ID: 289931
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
O=C(c1c2[nH]cnc2ccc1)OCC
Canonical SMILES:
CCOC(=O)c1cccc2c1[nH]cn2
InChI:
InChI=1S/C10H10N2O2/c1-2-14-10(13)7-4-3-5-8-9(7)12-6-11-8/h3-6H,2H2,1H3,(H,11,12)
InChIKey:
BIROFVBTDWNLKU-UHFFFAOYSA-N

Cite this record

CBID:289931 http://www.chembase.cn/molecule-289931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1H-1,3-benzodiazole-7-carboxylate
IUPAC Traditional name
ethyl 3H-1,3-benzodiazole-4-carboxylate
Synonyms
Ethyl 1H-benzo[d]imidazole-7-carboxylate
CAS Number
167487-83-4
PubChem SID
180675462
PubChem CID
13180239

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227142 Please log in.
Data Source Data ID
PubChem 13180239 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.231162  H Acceptors
H Donor LogD (pH = 5.5) 1.5816939 
LogD (pH = 7.4) 1.6187073  Log P 1.6197889 
Molar Refractivity 51.7424 cm3 Polarizability 20.911303 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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