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153180-21-3 molecular structure
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2-(propan-2-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid

ChemBase ID: 798749
Molecular Formular: C7H11NO3
Molecular Mass: 157.16714
Monoisotopic Mass: 157.07389322
SMILES and InChIs

SMILES:
O1C(=NC(C1)C(=O)O)C(C)C
Canonical SMILES:
CC(C1=NC(CO1)C(=O)O)C
InChI:
InChI=1S/C7H11NO3/c1-4(2)6-8-5(3-11-6)7(9)10/h4-5H,3H2,1-2H3,(H,9,10)
InChIKey:
VAJPROOEDQJSQS-UHFFFAOYSA-N

Cite this record

CBID:798749 http://www.chembase.cn/molecule-798749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(propan-2-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
IUPAC Traditional name
2-isopropyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
Synonyms
2-isopropyl-4,5-dihydrooxazole-4-carboxylic acid
CAS Number
153180-21-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8985848  H Acceptors
H Donor LogD (pH = 5.5) -0.71948373 
LogD (pH = 7.4) -2.32666  Log P 0.88775605 
Molar Refractivity 37.6978 cm3 Polarizability 14.9152 Å3
Polar Surface Area 58.89 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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