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1196151-81-1 molecular structure
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4-methyl-1,3-oxazole-2-carboxylic acid

ChemBase ID: 802789
Molecular Formular: C5H5NO3
Molecular Mass: 127.0981
Monoisotopic Mass: 127.02694303
SMILES and InChIs

SMILES:
o1c(nc(c1)C)C(=O)O
Canonical SMILES:
Cc1coc(n1)C(=O)O
InChI:
InChI=1S/C5H5NO3/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)
InChIKey:
DQNBHCVJLBBYRW-UHFFFAOYSA-N

Cite this record

CBID:802789 http://www.chembase.cn/molecule-802789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1,3-oxazole-2-carboxylic acid
IUPAC Traditional name
4-methyl-1,3-oxazole-2-carboxylic acid
Synonyms
4-METHYLOXAZOLE-2-CARBOXYLIC ACID
CAS Number
1196151-81-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19337 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19337 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.70308  H Acceptors
H Donor LogD (pH = 5.5) -2.6422265 
LogD (pH = 7.4) -3.4192684  Log P 0.08163516 
Molar Refractivity 28.0923 cm3 Polarizability 10.599219 Å3
Polar Surface Area 63.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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