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100367-83-7 molecular structure
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(3-methyl-1,2-oxazol-4-yl)methanol

ChemBase ID: 798726
Molecular Formular: C5H7NO2
Molecular Mass: 113.11458
Monoisotopic Mass: 113.04767847
SMILES and InChIs

SMILES:
C(O)c1c(noc1)C
Canonical SMILES:
Cc1nocc1CO
InChI:
InChI=1S/C5H7NO2/c1-4-5(2-7)3-8-6-4/h3,7H,2H2,1H3
InChIKey:
IKGIRSAMZDRLHN-UHFFFAOYSA-N

Cite this record

CBID:798726 http://www.chembase.cn/molecule-798726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methyl-1,2-oxazol-4-yl)methanol
IUPAC Traditional name
(3-methyl-1,2-oxazol-4-yl)methanol
Synonyms
3-methyl-4-isoxazolemethanol
CAS Number
100367-83-7

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.861617  H Acceptors
H Donor LogD (pH = 5.5) -0.29819152 
LogD (pH = 7.4) -0.29818857  Log P -0.2981884 
Molar Refractivity 28.9074 cm3 Polarizability 10.594831 Å3
Polar Surface Area 46.26 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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