Home > Compound List > Compound details
106429-57-6 molecular structure
click picture or here to close

methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

ChemBase ID: 43433
Molecular Formular: C9H8N2O3
Molecular Mass: 192.17142
Monoisotopic Mass: 192.05349213
SMILES and InChIs

SMILES:
c1(=O)[nH]c2c([nH]1)ccc(C(=O)OC)c2
Canonical SMILES:
COC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
InChI:
InChI=1S/C9H8N2O3/c1-14-8(12)5-2-3-6-7(4-5)11-9(13)10-6/h2-4H,1H3,(H2,10,11,13)
InChIKey:
KZBROPAHLBJQQC-UHFFFAOYSA-N

Cite this record

CBID:43433 http://www.chembase.cn/molecule-43433.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
IUPAC Traditional name
methyl 2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxylate
Synonyms
Methyl 2-oxo-2,3-dihydro-1H-1,3-benzimidazole-5-carboxylate
methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
Methyl 2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylate
CAS Number
106429-57-6
MDL Number
MFCD08457979
PubChem SID
162048196
PubChem CID
10352553

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.453598  H Acceptors
H Donor LogD (pH = 5.5) 1.1488862 
LogD (pH = 7.4) 1.1488826  Log P 1.1488863 
Molar Refractivity 52.0201 cm3 Polarizability 18.250422 Å3
Polar Surface Area 67.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
303 - 305°C expand Show data source
312 - 313 °C expand Show data source
312-313°C expand Show data source
Hydrophobicity(logP)
1.731 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
>97% expand Show data source
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle