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71502-42-6 molecular structure
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[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanol

ChemBase ID: 37959
Molecular Formular: C8H13NO2
Molecular Mass: 155.19432
Monoisotopic Mass: 155.09462866
SMILES and InChIs

SMILES:
n1oc(cc1CC(C)C)CO
Canonical SMILES:
OCc1onc(c1)CC(C)C
InChI:
InChI=1S/C8H13NO2/c1-6(2)3-7-4-8(5-10)11-9-7/h4,6,10H,3,5H2,1-2H3
InChIKey:
PFZOTJPIMHFDHO-UHFFFAOYSA-N

Cite this record

CBID:37959 http://www.chembase.cn/molecule-37959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanol
IUPAC Traditional name
[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanol
Synonyms
(3-Isobutylisoxazol-5-yl)methanol
CAS Number
71502-42-6
MDL Number
MFCD12028405
PubChem SID
161001266
PubChem CID
12920234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12920234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.357752  H Acceptors
H Donor LogD (pH = 5.5) 1.0539339 
LogD (pH = 7.4) 1.0539359  Log P 1.0539364 
Molar Refractivity 42.5614 cm3 Polarizability 16.074175 Å3
Polar Surface Area 46.26 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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