3-Amino-5-tert-butylisoxazole
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3-Amino-5-tert-butylisoxazole
structure -
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CAS No:
55809-36-4
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Formula:
C7H12N2O
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Chemical Name:
3-Amino-5-tert-butylisoxazole
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Synonyms:
TIMTEC-BB SBB005492;5-TERT-BUTYLISOXAZOL-3-AMINE;5-TERT-BUTYL-ISOXAZOL-3-YLAMINE;5-(1,1-dimethylethyl)-3-isoxazolamine;3-AMINO-5-TERT-BUTYLISOXAZOLE;3-AMINO-5-T-BUTYLISOXAZOLE;3-Amino-5-tert-butylisoxazole,97%;3-Amino-5-tert-butylisoxazole 97%
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CAS No:
3-Amino-5-tert-butylisoxazole Basic Attributes
140.18
140.094955
1100990
-0
DTXSID3073559
2934999090
Safety Information
IRRITANT
3
22-36/37/38-37/38-36
26-36-37
Xn,Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (97.52%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 202 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Amino-5-tert-butylisoxazole Use and Manufacturing
4, 4-dimethyl-3-oxopentanenitrile (3 g, 23.97 mmol) was dissolved in distilled water, stirred, and added with NaOH (1.06 g, 26.4 mmol) and NH4, 4-dimethyl-3-oxopentanenitrile (3 g, 23.97 mmol) was dissolved in distilled water, stirred, and added with NaOH (1.06 g, 26.4 mmol) and NHTo a solution of pivaloylacetonitrile (3 g, 23.97 mmol) in water (20 mL), NaOH (1.06 g, 26.4 mmol) and hydroxylamine hydrochloride (1.83 g, 26.4 mmol) were added continuously with stirring. The resulting solution was stirred for approximately 30 min at room temperature, and the pH adjusted to 10–11 with 1 M NaOH. After stirring for 10 h or more at 50 °C, the mixture was cooled and washed two to three times with carbon tetrachloride. The aqueous layer was acidified with concentrated HC1 until the pH = 4–5, and then further stirred for approximately 3 h at 50 °C. The reaction mixture was cooled to room temperature, and adjusted to pH 12 by adding an aqueous solution of 1 N NaOH. The resulting solid was filtered, washed with distilled water, and driedin air to obtain compound 25s as a white solid (2.0 g, yield: 70percent).
Amination of aryl bromides catalyzed by Pd(dba)3 (Aldrich Catalog No. 328774) and Xantphos (Aldrich Catalog No. 526460).1
Computed Properties
Molecular Weight:140.18
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:140.094963011
Monoisotopic Mass:140.094963011
Topological Polar Surface Area:52
Heavy Atom Count:10
Complexity:119
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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