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131020-36-5 molecular structure
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methyl 1-methyl-1H-1,3-benzodiazole-5-carboxylate

ChemBase ID: 45233
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
n1c2c(n(c1)C)ccc(C(=O)OC)c2
Canonical SMILES:
COC(=O)c1ccc2c(c1)ncn2C
InChI:
InChI=1S/C10H10N2O2/c1-12-6-11-8-5-7(10(13)14-2)3-4-9(8)12/h3-6H,1-2H3
InChIKey:
HBYFGEOBNHODCG-UHFFFAOYSA-N

Cite this record

CBID:45233 http://www.chembase.cn/molecule-45233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-methyl-1H-1,3-benzodiazole-5-carboxylate
IUPAC Traditional name
methyl 1-methyl-1,3-benzodiazole-5-carboxylate
Synonyms
Methyl 1-methyl-1H-1,3-benzimidazole-5-carboxylate
Methyl 1-methyl-1H-benzo[d]imidazole-5-carboxylate
CAS Number
131020-36-5
MDL Number
MFCD04492113
PubChem SID
162049996
PubChem CID
965319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 965319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4546293  LogD (pH = 7.4) 1.4862347 
Log P 1.486657  Molar Refractivity 51.8905 cm3
Polarizability 20.826038 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
109 - 111 °C expand Show data source
109-111°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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