Boc-DL-3-Aminoisobutyric acid
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Boc-DL-3-Aminoisobutyric acid
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CAS No:
16948-10-0
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Formula:
C9H17NO4
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Chemical Name:
Boc-DL-3-Aminoisobutyric acid
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Synonyms:
Boc-DL-3-Aminoisobutyric acid;3-(tert-butoxycarbonylamino)-2-methylpropanoic acid;REF DUPL: Boc-DL-3-Aminoisobutyric acid;Boc-DL-3-AMinoisobutyric acid Boc-DL-3-AMinoisobutyric acid;Propanoic acid, 3-[[(1,1-diMethylethoxy)carbonyl]aMino]-2-Methyl-, (±)-;3-(BOC-AMINO)-2-METHYLPROPANOIC ACID;3-(tert-butoxycarbonyl)-2-methylpropanoic acid
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CAS No:
Characteristics
75.6
1
1.101±0.06 g/cm3 (20 ºC 760 Torr)
89-90℃ (ethyl etherpentane )
339.5±25.0 °C(Predicted)
159.1±23.2 °C
1.461
1.69E-05mmHg at 25°C
Safety Information
IRRITANT
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Boc-DL-3-Aminoisobutyric acid Use and Manufacturing
To a solution of DL-3-aminoisobutyric acid (CAS number [10569-72-9], 5 g, 47.52 mmol) in 2 N NaOH (24.7 mL) was added dropwise a solution of BocBeta-amino isobutyric acid (4.45 g, 43.2 mmol) was suspended in 80 mL dioxane and 40 mL water. 21 mL 2N sodium hydroxide (42 mmol) was added, dissolving the solid and the mixture was cooled to 5 °C in an ice-bath. Di-tert-butyl carbonate (9.38 g, 43 mmol) was added, followed by 10 mL 2N sodium hydroxide (20 mmol).3-Amino-2-methylpropionic acid 13a (6.9 g, 67 mmol) was dissolved in a mixed solvent of tetrahydrofuran (60 mL) and 10percent aqueous sodium hydroxide (60 mL).Di-tert-butyl dicarbonate (16 mL, 69 mmol) was added dropwise.The reaction was carried out at room temperature for 12 hours.Extracted with ethyl acetate (30 mL×2), the aqueous phase was adjusted to pH 2 with 4mol/L hydrochloric acid, and extracted with dichloromethane/methanol (v/v=10/1, 30mL×2), anhydrous sodium sulfate dry.Filter by suction, concentrate under reduced pressure, The title compound 13b was obtained as a colorless oil (13 g, yield 96percent).Preparation 8
Computed Properties
Molecular Weight:203.24
XLogP3:1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:203.11575802
Monoisotopic Mass:203.11575802
Topological Polar Surface Area:75.6
Heavy Atom Count:14
Complexity:219
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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