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849066-63-3 molecular structure
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3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylic acid

ChemBase ID: 77232
Molecular Formular: C9H8N2O4
Molecular Mass: 208.17082
Monoisotopic Mass: 208.04840675
SMILES and InChIs

SMILES:
n1c(c(c(o1)c1noc(c1)C)C(=O)O)C
Canonical SMILES:
Cc1onc(c1)c1onc(c1C(=O)O)C
InChI:
InChI=1S/C9H8N2O4/c1-4-3-6(11-14-4)8-7(9(12)13)5(2)10-15-8/h3H,1-2H3,(H,12,13)
InChIKey:
ASBPDKJMOPNMLF-UHFFFAOYSA-N

Cite this record

CBID:77232 http://www.chembase.cn/molecule-77232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylic acid
IUPAC Traditional name
3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylic acid
Synonyms
3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylic acid
3',5-Dimethyl-3,5'-biisoxazole-4'-carboxylic acid 97%
3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylic acid
CAS Number
849066-63-3
MDL Number
MFCD01880302
PubChem SID
162042105
PubChem CID
2744621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2744621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -2.5863514  Log P 0.6439278 
Molar Refractivity 50.5811 cm3 Polarizability 19.245592 Å3
Polar Surface Area 89.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.8672063 
H Acceptors H Donor
LogD (pH = 5.5) -0.9934986 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167-168°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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