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75989-19-4 molecular structure
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3-(3-hydroxy-1,2-oxazol-5-yl)propanoic acid

ChemBase ID: 17434
Molecular Formular: C6H7NO4
Molecular Mass: 157.12408
Monoisotopic Mass: 157.03750771
SMILES and InChIs

SMILES:
c1(cc(no1)O)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1onc(c1)O
InChI:
InChI=1S/C6H7NO4/c8-5-3-4(11-7-5)1-2-6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)
InChIKey:
KUDOVWCIEXGFGN-UHFFFAOYSA-N

Cite this record

CBID:17434 http://www.chembase.cn/molecule-17434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-hydroxy-1,2-oxazol-5-yl)propanoic acid
IUPAC Traditional name
3-(3-hydroxy-1,2-oxazol-5-yl)propanoic acid
Synonyms
3-(3-Hydroxy-isoxazol-5-yl)-propionic acid
3-(3-hydroxyisoxazol-5-yl)propanoic acid
3-(3-hydroxy-5-isoxazolyl)propanoic acid
CAS Number
75989-19-4
MDL Number
MFCD07186473
PubChem SID
160980741
PubChem CID
3161864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3161864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4084494  H Acceptors
H Donor LogD (pH = 5.5) -1.7278008 
LogD (pH = 7.4) -4.258823  Log P 0.47509405 
Molar Refractivity 35.7345 cm3 Polarizability 13.18078 Å3
Polar Surface Area 83.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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