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1246817-06-0 molecular structure
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methyl 2-methoxy-1H-1,3-benzodiazole-7-carboxylate

ChemBase ID: 172732
Molecular Formular: C10H10N2O3
Molecular Mass: 206.198
Monoisotopic Mass: 206.06914219
SMILES and InChIs

SMILES:
c1ccc(c2c1nc([nH]2)OC)C(=O)OC
Canonical SMILES:
COC(=O)c1cccc2c1[nH]c(n2)OC
InChI:
InChI=1S/C10H10N2O3/c1-14-9(13)6-4-3-5-7-8(6)12-10(11-7)15-2/h3-5H,1-2H3,(H,11,12)
InChIKey:
NAZNETUDNVEOCA-UHFFFAOYSA-N

Cite this record

CBID:172732 http://www.chembase.cn/molecule-172732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methoxy-1H-1,3-benzodiazole-7-carboxylate
IUPAC Traditional name
methyl 2-methoxy-3H-1,3-benzodiazole-4-carboxylate
Synonyms
2-Methoxy-1H-benzimidazole-4-carboxylic Acid Methyl Ester
CAS Number
1246817-06-0
PubChem SID
164228642
PubChem CID
53434933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M226100 external link Add to cart
PubChem 53434933 external link
Data Source Data ID Price
TRC
M226100 external link Add to cart Please log in.
Data Source Data ID
PubChem 53434933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4048514  H Acceptors
H Donor LogD (pH = 5.5) 1.7847214 
LogD (pH = 7.4) 1.5406189  Log P 1.7895597 
Molar Refractivity 52.9303 cm3 Polarizability 21.599981 Å3
Polar Surface Area 64.21 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
Dark Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M226100 external link
Intermediate in the production of Candesartan Cilexetil Methoxy Analogues

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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