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59669-59-9 molecular structure
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3-tert-butyl-1,2-oxazol-5-amine

ChemBase ID: 64585
Molecular Formular: C7H12N2O
Molecular Mass: 140.18298
Monoisotopic Mass: 140.09496301
SMILES and InChIs

SMILES:
c1c(noc1N)C(C)(C)C
Canonical SMILES:
CC(c1noc(c1)N)(C)C
InChI:
InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)10-9-5/h4H,8H2,1-3H3
InChIKey:
APHNQOGPYLTSFX-UHFFFAOYSA-N

Cite this record

CBID:64585 http://www.chembase.cn/molecule-64585.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butyl-1,2-oxazol-5-amine
IUPAC Traditional name
3-tert-butyl-1,2-oxazol-5-amine
Synonyms
3-tert-Butyl-isoxazol-5-ylamine
3-tert-Butylisoxazole-5-amine
3-(tert-Butyl)isoxazol-5-amine
5-Amino-3-(tert-butyl)isoxazole
3-(tert-butyl)isoxazol-5-amine
3-tert-butylisoxazol-5-ylamine
CAS Number
59669-59-9
MDL Number
MFCD05266697
PubChem SID
162030324
PubChem CID
2095694

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.975175  H Acceptors
H Donor LogD (pH = 5.5) 1.5286058 
LogD (pH = 7.4) 1.5290571  Log P 1.5290629 
Molar Refractivity 39.7476 cm3 Polarizability 14.742849 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.535 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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