Home > Compound List > Compound details
135813-44-4 molecular structure
click picture or here to close

3-methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid

ChemBase ID: 143689
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
CC1=C(OCCO1)C(=O)O
Canonical SMILES:
OC(=O)C1=C(C)OCCO1
InChI:
InChI=1S/C6H8O4/c1-4-5(6(7)8)10-3-2-9-4/h2-3H2,1H3,(H,7,8)
InChIKey:
WZTMMYVTLOVLJI-UHFFFAOYSA-N

Cite this record

CBID:143689 http://www.chembase.cn/molecule-143689.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid
IUPAC Traditional name
3-methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid
Synonyms
3-methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid
3-Methyl-5,6-dihydro-1,4-dioxine-2-carboxylic acid
CAS Number
135813-44-4
MDL Number
MFCD08059728
PubChem SID
162237906
PubChem CID
15376174

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15376174 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8720613  H Acceptors
H Donor LogD (pH = 5.5) -2.083835 
LogD (pH = 7.4) -3.678228  Log P -0.44965366 
Molar Refractivity 34.589 cm3 Polarizability 12.847862 Å3
Polar Surface Area 55.76 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)
C6H8O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00465 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