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55809-36-4 molecular structure
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5-tert-butyl-1,2-oxazol-3-amine

ChemBase ID: 19151
Molecular Formular: C7H12N2O
Molecular Mass: 140.18298
Monoisotopic Mass: 140.09496301
SMILES and InChIs

SMILES:
c1c(noc1C(C)(C)C)N
Canonical SMILES:
CC(c1onc(c1)N)(C)C
InChI:
InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)9-10-5/h4H,1-3H3,(H2,8,9)
InChIKey:
GGXGVZJHUKEJHO-UHFFFAOYSA-N

Cite this record

CBID:19151 http://www.chembase.cn/molecule-19151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-1,2-oxazol-3-amine
IUPAC Traditional name
5-tert-butyl-1,2-oxazol-3-amine
Synonyms
5-tert-butyl-1,2-oxazol-3-amine
3-Amino-5-tert-butylisoxazole
5-(tert-Butyl)isoxazol-3-amine
5-(tert-Butyl)-1,2-oxazol-3-amine
3-Amino-5-(tert-butyl)isoxazole 97%
3-Amino-5-tert-butylisoxazole
5-(1,1-dimethylethyl)-3-isoxazolamine
5-tert-butylisoxazol-3-amine
3-氨基-5-叔丁基异噁唑
CAS Number
55809-36-4
EC Number
000-000-0
MDL Number
MFCD00055620
Beilstein Number
1100990
PubChem SID
24884808
160982458
PubChem CID
171473

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.723442  H Acceptors
H Donor LogD (pH = 5.5) 1.5681374 
LogD (pH = 7.4) 1.5683771  Log P 1.5683802 
Molar Refractivity 41.0573 cm3 Polarizability 14.739144 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)
Melting Point
110 - 112°C expand Show data source
110-111°C expand Show data source
110-113°C expand Show data source
110-113°C expand Show data source
110-114 °C expand Show data source
Hydrophobicity(logP)
1.365 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H12N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 666580 external link
Application
Amination of aryl bromides catalyzed by Pd(dba)3 (Aldrich Catalog No. 328774) and Xantphos (Aldrich Catalog No. 526460).1
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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