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2510-32-9 molecular structure
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4-methyl-1,3-oxazole-5-carboxylic acid

ChemBase ID: 67358
Molecular Formular: C5H5NO3
Molecular Mass: 127.0981
Monoisotopic Mass: 127.02694303
SMILES and InChIs

SMILES:
o1cnc(c1C(=O)O)C
Canonical SMILES:
Cc1ncoc1C(=O)O
InChI:
InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)
InChIKey:
ZIXUNDOOBLSXPE-UHFFFAOYSA-N

Cite this record

CBID:67358 http://www.chembase.cn/molecule-67358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1,3-oxazole-5-carboxylic acid
IUPAC Traditional name
4-methyl-1,3-oxazole-5-carboxylic acid
Synonyms
4-methyl-1,3-oxazole-5-carboxylic acid
4-Methyloxazole-5-carboxylic acid
4-Methyl-1,3-oxazole-5-carboxylic acid 95%
4-Methyloxazole-5-carboxylic acid
4-甲基-1,3-噁唑-5-甲酸
CAS Number
2510-32-9
MDL Number
MFCD01571070
PubChem SID
162033093
24885172
PubChem CID
292311

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.823531  H Acceptors
H Donor LogD (pH = 5.5) -2.9963107 
LogD (pH = 7.4) -3.8680668  Log P -0.3759086 
Molar Refractivity 28.4926 cm3 Polarizability 10.59567 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
219 - 221°C expand Show data source
239-243 °C expand Show data source
Hydrophobicity(logP)
-0.056 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H5NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 673692 external link
Application
Used in a palladium-catalyzed cross-coupling between heteroaryl carboxylic acids and aryl bromides leading to arylated heterocycles.1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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