Home > Compound List > Compound details
103879-58-9 molecular structure
click picture or here to close

5-methyl-1,3-oxazole-4-carboxylic acid

ChemBase ID: 64399
Molecular Formular: C5H5NO3
Molecular Mass: 127.0981
Monoisotopic Mass: 127.02694303
SMILES and InChIs

SMILES:
c1(ncoc1C)C(=O)O
Canonical SMILES:
Cc1ocnc1C(=O)O
InChI:
InChI=1S/C5H5NO3/c1-3-4(5(7)8)6-2-9-3/h2H,1H3,(H,7,8)
InChIKey:
QIACATCUODRSLS-UHFFFAOYSA-N

Cite this record

CBID:64399 http://www.chembase.cn/molecule-64399.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1,3-oxazole-4-carboxylic acid
IUPAC Traditional name
5-methyl-1,3-oxazole-4-carboxylic acid
Synonyms
5-Methyl-1,3-oxazole-4-carboxylic acid 98%
4-Carboxy-5-methyl-1,3-oxazole
5-Methyl-1,3-oxazole-4-carboxylic acid
CAS Number
103879-58-9
MDL Number
MFCD08056309
PubChem SID
162030138
PubChem CID
11355484

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.761325  H Acceptors
H Donor LogD (pH = 5.5) -1.5814383 
LogD (pH = 7.4) -3.1215918  Log P 0.15813176 
Molar Refractivity 28.8013 cm3 Polarizability 10.596591 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127 - 129°C expand Show data source
Hydrophobicity(logP)
0.144 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
98% 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