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MFCD00175047 molecular structure
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3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]prop-2-enoic acid

ChemBase ID: 91948
Molecular Formular: C8H8N2O4
Molecular Mass: 196.16012
Monoisotopic Mass: 196.04840675
SMILES and InChIs

SMILES:
n1c(cc(o1)C)NC(=O)/C=C/C(=O)O
Canonical SMILES:
Cc1cc(no1)NC(=O)/C=C/C(=O)O
InChI:
InChI=1S/C8H8N2O4/c1-5-4-6(10-14-5)9-7(11)2-3-8(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)
InChIKey:
FHXUOFGJMIEOBX-UHFFFAOYSA-N

Cite this record

CBID:91948 http://www.chembase.cn/molecule-91948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]prop-2-enoic acid
IUPAC Traditional name
3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]prop-2-enoic acid
Synonyms
4-[(5-Methylisoxazol-3-yl)amino]-4-oxobut-2-enoic acid 97%
MDL Number
MFCD00175047
PubChem SID
162078646
PubChem CID
5396335

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 5396335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.352389  H Acceptors
H Donor LogD (pH = 5.5) -2.4458413 
LogD (pH = 7.4) -2.9646142  Log P 0.5519518 
Molar Refractivity 49.7895 cm3 Polarizability 17.11231 Å3
Polar Surface Area 92.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
165-172(dec.)°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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