Home > Compound List > Compound details
100313-48-2 molecular structure
click picture or here to close

5,6-dihydro-2H-pyran-3-carboxylic acid

ChemBase ID: 65017
Molecular Formular: C6H8O3
Molecular Mass: 128.12592
Monoisotopic Mass: 128.04734412
SMILES and InChIs

SMILES:
C1COCC(=C1)C(=O)O
Canonical SMILES:
OC(=O)C1=CCCOC1
InChI:
InChI=1S/C6H8O3/c7-6(8)5-2-1-3-9-4-5/h2H,1,3-4H2,(H,7,8)
InChIKey:
KZYJYFKCCFWQQU-UHFFFAOYSA-N

Cite this record

CBID:65017 http://www.chembase.cn/molecule-65017.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dihydro-2H-pyran-3-carboxylic acid
IUPAC Traditional name
5,6-dihydro-2H-pyran-3-carboxylic acid
Synonyms
5,6-Dihydro-2H-pyran-3-carboxylic acid
CAS Number
100313-48-2
MDL Number
MFCD11007815
PubChem SID
162030756
PubChem CID
14739016

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14739016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3310733  H Acceptors
H Donor LogD (pH = 5.5) -0.9915623 
LogD (pH = 7.4) -2.7361984  Log P 0.20395525 
Molar Refractivity 32.1163 cm3 Polarizability 12.086092 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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