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1134333-99-5 molecular structure
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4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid

ChemBase ID: 57600
Molecular Formular: C6H7NO4
Molecular Mass: 157.12408
Monoisotopic Mass: 157.03750771
SMILES and InChIs

SMILES:
o1c(c(c(n1)C(=O)O)CO)C
Canonical SMILES:
OCc1c(C)onc1C(=O)O
InChI:
InChI=1S/C6H7NO4/c1-3-4(2-8)5(6(9)10)7-11-3/h8H,2H2,1H3,(H,9,10)
InChIKey:
GQAVZNPQIZLWLC-UHFFFAOYSA-N

Cite this record

CBID:57600 http://www.chembase.cn/molecule-57600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
IUPAC Traditional name
4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
Synonyms
4-(Hydroxymethyl)-5-methylisoxazole-3-carboxylic acid
4-(hydroxymethyl)-5-methyl-3-isoxazolecarboxylic acid
CAS Number
1134333-99-5
MDL Number
MFCD12030889
PubChem SID
162062363
PubChem CID
46318258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8702445  H Acceptors
H Donor LogD (pH = 5.5) -1.8209522 
LogD (pH = 7.4) -3.4152741  Log P -0.186564 
Molar Refractivity 36.3498 cm3 Polarizability 13.1112175 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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