Home > Compound List > Compound details
517870-23-4 molecular structure
click picture or here to close

methyl 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylate

ChemBase ID: 117909
Molecular Formular: C9H7NO3S
Molecular Mass: 209.22178
Monoisotopic Mass: 209.01466409
SMILES and InChIs

SMILES:
c1(cc(on1)c1sccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1noc(c1)c1cccs1
InChI:
InChI=1S/C9H7NO3S/c1-12-9(11)6-5-7(13-10-6)8-3-2-4-14-8/h2-5H,1H3
InChIKey:
HNUBQXDECCWAJW-UHFFFAOYSA-N

Cite this record

CBID:117909 http://www.chembase.cn/molecule-117909.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylate
IUPAC Traditional name
methyl 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylate
Synonyms
methyl 5-(2-thienyl)isoxazole-3-carboxylate
CAS Number
517870-23-4
MDL Number
MFCD03778976
PubChem SID
162090005
PubChem CID
1256578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2161-0008 external link Add to cart Please log in.
Data Source Data ID
PubChem 1256578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.871493  LogD (pH = 7.4) 1.871493 
Log P 1.871493  Molar Refractivity 51.0569 cm3
Polarizability 20.412327 Å3 Polar Surface Area 52.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.456 expand Show data source
Purity
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