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871727-05-8

871727-05-8 Structure

871727-05-8 Structure
IdentificationBack Directory
[Name]

6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid
[CAS]

871727-05-8
[Synonyms]

6-azaspiro[2.5]octane-1-carboxylic acid
6-Boc-6-azaspiro[2.5]octane-1-carboxylic Acid
6-Azaspiro[2.5]octane-1-carboxylic acid, N-BOC protected
6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid
6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-1,6-dicarboxylic acid
6-Azaspiro[2.5]octane-1,6-dicarboxylic acid, 6-(1,1-dimethylethyl) ester
3. 6-[(tert-Butoxy)carbonyl]-6-a7.aspiro[2 5]octane- l -carboxyl ic acid
6-(tert-butoxycarbonyl)-6-azaspiro 2.5 octane-1-carboxylic acid(SALTDATA
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid(SALTDATA: FREE)
[Molecular Formula]

C13H21NO4
[MDL Number]

MFCD11007805
[MOL File]

871727-05-8.mol
[Molecular Weight]

255.31
Chemical PropertiesBack Directory
[Boiling point ]

392.1±35.0 °C(Predicted)
[density ]

1.20±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

solid
[pka]

4.71±0.20(Predicted)
[color ]

White to off-white
[InChI]

1S/C13H21NO4/c1-12(2,3)18-11(17)14-6-4-13(5-7-14)8-9(13)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)
[InChIKey]

ZVMOSXHYOPBSRN-UHFFFAOYSA-N
[SMILES]

CC(C)(C)OC(=O)N1CCC2(CC1)CC2C(O)=O
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H319
[Precautionary statements ]

P305+P351+P338
[Hazard Codes ]

Xi
[Risk Statements ]

36
[Safety Statements ]

26
[WGK Germany ]

3
[HS Code ]

2916399090
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
Questions And AnswerBack Directory
[Application]

6-BOC-6-azaspiro[2.5]octane-1-carboxylic acid is an important pharmaceutical intermediate and a key raw material for the synthesis of many drugs and excipients. It is used in the preparation of tyrosine kinases and some protein kinase inhibitors.
Spectrum DetailBack Directory
[Spectrum Detail]

6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid(871727-05-8)1HNMR
Hazard InformationBack Directory
[Synthesis]

6-O-tert-butyl 2-O-ethyl 6-azaspiro[2.5]octane-2,6-dicarboxylate

1242268-17-2

6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid

871727-05-8

Step 3: 6-tert-butyl 1-ethyl 6-azaspiro[2.5]octane-1,6-dicarboxylate (500 mg, 1.76 mmol) was dissolved in ethanol (8 mL) and a solution of sodium hydroxide (212 mg, 5.3 mmol) in water (4 mL) was added. The reaction mixture was stirred at 15°C for 12 hours. After completion of the reaction, the solvent was removed by evaporation under reduced pressure. The residue was dissolved in water and slowly acidified with dilute hydrochloric acid (0.5 M) under cooling in an ice bath to pH ~ 4. The aqueous phase was extracted with ethyl acetate (10 mL x 3). The organic phases were combined, dried with anhydrous sodium sulfate, filtered and concentrated under reduced pressure to give 6-(tert-butoxycarbonyl)-6-azaspiro[2.5]octane-1-carboxylic acid (390 mg, 83% yield) as a white solid.1H NMR (400 MHz, CDCl3): δ 3.52-3.42 (m, 3H), 3.38-3.35 (m, 1H), 1.75- 1.72 (m, 2H), 1.58-1.56 (m, 1H), 1.46-1.43 (m, 11H), 1.23-1.21 (m, 1H), 1.02-1.01 (m, 1H).

[References]

[1] Patent: WO2015/949, 2015, A1. Location in patent: Page/Page column 117-118
[2] Patent: WO2013/127269, 2013, A1. Location in patent: Page/Page column 189; 190
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