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tert-Butyl carbazate

tert-Butyl carbazate structure

CAS No:
870-46-2
Formula:
C5H12N2O2
Chemical Name:
tert-Butyl carbazate
Synonyms:
Hydrazinecarboxylic acid,1,1-dimethylethyl ester;Carbazic acid,tert-butyl ester;tert-Butyl carbazate;(tert-Butoxycarbonyl)hydrazide;(tert-Butyloxycarbonyl)hydrazide;Hydrazinecarboxylic acid tert-butyl ester;(tert-Butoxycarbonyl)hydrazine;1-(tert-Butoxycarbonyl)hydrazine;1,1-Dimethylethyl carbazate;N-(tert-Butoxycarbonyl)hydrazine;tert-Butyl hydrazinecarboxylate;NSC 60250;Hydrazinecarboxylic acid tert-butyl ester;N-Boc-hydrazine;1,1-Dimethylethyl hydrazinecarboxylate;Boc-hydrazine;tert-Butyl N-aminocarbamate;tert-Butyl hydrazinoformate;2408684-07-9
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

White to pale yellow lumps

tert-Butyl carbazate Basic Attributes

Molecular Weight：

132.163

Exact Mass：

132.16

EC Number：

212-795-3

NSC Number：

60250

DSSTox ID：

DTXSID7061227

HScode：

29280090

Characteristics

PSA：

64.4

XLogP3：

0.2

Density：

1.0±0.1 g/cm3

Melting Point：

124-125.5 °C @ Solvent: Benzene, Ligroine

Boiling Point：

76 °C @ Press: 4 Torr

Flash Point：

91.7±0.0 °C

Refractive Index：

1.449

Safety Information

Packing level：

III

Hazard category：

4.1

Transport codes：

1325

wgk germany：

hazard class code：

R11;R24/25;R36/37/38;R48

safety instructions：

S45-S36/37/39-S16

Marks：

F:Flammable

Precautionary statement(s)：

P210, P240, P241, P264, P270, P280, P301+P312, P302+P352, P312, P322, P330, P363, P370+P378, P501

Hazard Statements：

H228

GHS Classification：

|Warning|H228 (100%): Flammable solid [Danger Flammable solids]|P210, P240, P241, P264, P270, P280, P301+P312, P302+P352, P312, P322, P330, P363, P370+P378, and P501|Aggregated GHS information provided by 52 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

tert-butyl carbazate

tert-Butyl carbazate Use and Manufacturing

Methods of Manufacturing

Hydrazine hydrate (113 mg, 2.26 mmol, 2.26 equiv) was dissolved in IPA (5 mL) and cooled down to 0 °C. Di-tert-butyl carbonate (174 mg, 1 mmol, 1 equiv) in IPA (1 mL) was added drop-wise and the mixture was stirred for 2 h. The solvent was then evaporated and the residue was dissolved in DCM, dried over MgSOA solution of di-tert-butyl dicarbonate (2.91 g, 13.3 mmol) in dioxane(50 mL) was dropwise added to a solution of K2CO3 (7.35 g, 53.2 mmol) and hydrazine hydrate (2.58 mL, 53.2 mmol) in water(50 mL), and the mixture was stirred at r.t. for 12 h. Two phaseswere formed, separated, and then the aqueous phase was washedwith ethyl ether (2 × 25 mL). The ether phase was added to the dioxanephase, and the total organic solution was evaporated. The colorlessoil obtained was distilled under vacuum, and the pure productwas obtained as the sublimated white crystals (1.64 g, 93percent yield), m.p. 38–39 °C. 1H NMR (CDCl3) δ (ppm): 5.83 (bs, 1H, NHBoc), 3.67(d, J = 3.0 Hz, 2H, NH2), 1.45 (s, 9H, t-BuH); m/z (ESI MS): 155.0(M + Na)+.Add 500ml of water and 50g of hydrazine hydrate (0.8mol) with a mass concentration of 80percent to a 5L reaction flask, and start stirring.Controlled temperature -5 ~ 0 °C batchwise addition of monohydrate p-toluene sulfonic acid 152g (0.8mol), plus complete the next -5 ~ 0 °C reaction 0.5 hours, then addBOC anhydride (di-tert-butyl dicarbonate) 174 g (0.8 mol), stir at -5 to 0°C for 1 hour, add 400 ml of dichloromethane, Liquid caustic soda was added dropwise to pH=11-12, and the organic phase was concentrated to dryness under reduced pressure. 200 g of petroleum ether was added and stirred for 0.5 hours.After suction filtration, the solid product was dried and used as the target product BOC-; the resulting solid had a weight of 95 g, a purity of 99.9percent, and a yield of 90percent.With the stirrer in three-opening reaction bottle 30 g of hydrazine hydrate and the isopropanol added 150 ml, ice water bath cooling by the addition of BOC anhydride 111.6 g isopropanol solution of 120 ml, 0 - 10 °C degrees stirring 0.5h to the reaction is complete, concentrated to solution is clarified, dichloromethane 100 ml by adding, dried with anhydrous sodium sulfate, concentrated under reduced pressure to obtain white solid. The resulting crude product using petroleum ether 200 ml of beating, the decompression to obtain white solid 35.7 g, LC purity 55percent or more, the yield is 80percent.To a round bottom flask equipped with a stir bar, 25 mmol of hydrazine monohydrate was dissolved in THF at 0 °C. Added drop-wise to this was a solution of Boc

Uses

Starting material for preparing BOC-azide, a reagent to introduce the BOC amino protection.

Manufacturing Info：

Hydrazinecarboxylic acid, 1,1-dimethylethyl ester: ACTIVE

Computed Properties

Molecular Weight:132.16
XLogP3:0.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:132.089877630
Monoisotopic Mass:132.089877630
Topological Polar Surface Area:64.4
Heavy Atom Count:9
Complexity:106
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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