Home > Compound List > Compound details
906353-03-5 molecular structure
click picture or here to close

ethyl 4-[(6-methylpyrazin-2-yl)oxy]benzoate

ChemBase ID: 76039
Molecular Formular: C14H14N2O3
Molecular Mass: 258.27256
Monoisotopic Mass: 258.10044232
SMILES and InChIs

SMILES:
O(c1ccc(cc1)C(=O)OCC)c1nc(cnc1)C
Canonical SMILES:
CCOC(=O)c1ccc(cc1)Oc1cncc(n1)C
InChI:
InChI=1S/C14H14N2O3/c1-3-18-14(17)11-4-6-12(7-5-11)19-13-9-15-8-10(2)16-13/h4-9H,3H2,1-2H3
InChIKey:
LIMMDGVTHPQONZ-UHFFFAOYSA-N

Cite this record

CBID:76039 http://www.chembase.cn/molecule-76039.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-[(6-methylpyrazin-2-yl)oxy]benzoate
IUPAC Traditional name
ethyl 4-[(6-methylpyrazin-2-yl)oxy]benzoate
Synonyms
ethyl 4-[(6-methylpyrazin-2-yl)oxy]benzoate
Ethyl 4-[(6-methylpyrazin-2-yl)oxy]benzoate 97%
CAS Number
906353-03-5
MDL Number
MFCD09817534
PubChem SID
162040957
PubChem CID
24229695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1242988  LogD (pH = 7.4) 2.1243007 
Log P 2.1243007  Molar Refractivity 69.6639 cm3
Polarizability 26.903662 Å3 Polar Surface Area 61.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
Purity
97% 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