Home > Compound List > Compound details
6469-32-5 molecular structure
click picture or here to close

3-(4-methyl-1,3-thiazol-5-yl)propanoic acid

ChemBase ID: 144005
Molecular Formular: C7H9NO2S
Molecular Mass: 171.21686
Monoisotopic Mass: 171.03539953
SMILES and InChIs

SMILES:
Cc1c(scn1)CCC(=O)O
Canonical SMILES:
Cc1ncsc1CCC(=O)O
InChI:
InChI=1S/C7H9NO2S/c1-5-6(11-4-8-5)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKey:
HPMBMJNAPIPXFK-UHFFFAOYSA-N

Cite this record

CBID:144005 http://www.chembase.cn/molecule-144005.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
IUPAC Traditional name
3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
Synonyms
3-(4-Methyl-1,3-thiazol-5-yl)propanoic acid
3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
CAS Number
6469-32-5
MDL Number
MFCD05864549
PubChem SID
162238222
PubChem CID
80940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3621206  H Acceptors
H Donor LogD (pH = 5.5) -0.23927231 
LogD (pH = 7.4) -1.9768367  Log P 0.84012383 
Molar Refractivity 41.7046 cm3 Polarizability 15.988513 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C7H9NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00359 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