Home > Compound List > Compound details
1000932-34-2 molecular structure
click picture or here to close

5-methyl-3-(pyrrolidin-2-yl)-1,2-oxazole

ChemBase ID: 37940
Molecular Formular: C8H12N2O
Molecular Mass: 152.19368
Monoisotopic Mass: 152.09496301
SMILES and InChIs

SMILES:
n1c(cc(o1)C)C1NCCC1
Canonical SMILES:
Cc1onc(c1)C1CCCN1
InChI:
InChI=1S/C8H12N2O/c1-6-5-8(10-11-6)7-3-2-4-9-7/h5,7,9H,2-4H2,1H3
InChIKey:
QHCHHBRSMFGRQX-UHFFFAOYSA-N

Cite this record

CBID:37940 http://www.chembase.cn/molecule-37940.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-3-(pyrrolidin-2-yl)-1,2-oxazole
IUPAC Traditional name
5-methyl-3-(pyrrolidin-2-yl)-1,2-oxazole
Synonyms
5-Methyl-3-pyrrolidin-2-ylisoxazole
5-methyl-3-(2-pyrrolidinyl)isoxazole
5-Methyl-3-(2-pyrrolidinyl)isoxazole
CAS Number
1000932-34-2
MDL Number
MFCD09863362
PubChem SID
161001247
PubChem CID
25220780

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2084446  LogD (pH = 7.4) -0.6887662 
Log P 0.794927  Molar Refractivity 42.6618 cm3
Polarizability 16.239431 Å3 Polar Surface Area 38.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.182 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H12N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00145 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

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