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6436-62-0 molecular structure
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1,2-oxazole-4-carboxylic acid

ChemBase ID: 24822
Molecular Formular: C4H3NO3
Molecular Mass: 113.07152
Monoisotopic Mass: 113.01129296
SMILES and InChIs

SMILES:
c1(C(=O)O)conc1
Canonical SMILES:
OC(=O)c1conc1
InChI:
InChI=1S/C4H3NO3/c6-4(7)3-1-5-8-2-3/h1-2H,(H,6,7)
InChIKey:
LYPXTDXYEQEIIN-UHFFFAOYSA-N

Cite this record

CBID:24822 http://www.chembase.cn/molecule-24822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-oxazole-4-carboxylic acid
IUPAC Traditional name
1,2-oxazole-4-carboxylic acid
Synonyms
4-Carboxyisoxazole
1,2-Oxazole-4-carboxylic acid
4-Carboxy-1,2-oxazole
1,2-oxazole-4-carboxylic acid
4-isoxazolecarboxylic acid
Isoxazole-4-carboxylic acid
CAS Number
6436-62-0
6436-62-0
MDL Number
MFCD06738806
PubChem SID
160988129
PubChem CID
3014488

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1493654  H Acceptors
H Donor LogD (pH = 5.5) -1.371345 
LogD (pH = 7.4) -3.0718877  Log P -0.0046258764 
Molar Refractivity 24.7562 cm3 Polarizability 8.872965 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
121-123°C expand Show data source
99 - 101°C expand Show data source
Hydrophobicity(logP)
0.347 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive 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
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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