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| CAS No.: | 141699-57-2 |
|---|---|
| Name: | 1-BOC-3-METHANESULFONYLOXYPYRROLIDINE |
| Article Data: | 42 |
| Molecular Structure: | |
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| Formula: | C10H19NO5S |
| Molecular Weight: | 265.331 |
| Synonyms: | 1-(tert-Butoxycarbonyl)pyrrolidin-3-ylmethanesulfonate;3-(Methylsulfonyloxy)pyrrolidine-1-carboxylic acid tert-butylester;N-(tert-Butoxycarbonyl)-3-hydroxypyrrolidine methanesulphonate;tert-Butyl 3-[(methylsulfonyl)oxy]pyrrolidine-1-carboxylate; |
| Density: | 1.25 g/cm3 |
| Boiling Point: | 392.882 °C at 760 mmHg |
| Flash Point: | 191.408 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 45 |
| PSA: | 81.29000 |
| LogP: | 1.99070 |
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Specification
This chemical is called 1-Pyrrolidinecarboxylic acid, 3-[(methylsulfonyl)oxy]-, 1,1-dimethylethyl ester, and its systematic name is tert-butyl 3-[(methylsulfonyl)oxy]pyrrolidine-1-carboxylate. With the molecular formula of C10H19NO5S, its molecular weight is 265.33. The CAS registry number of this chemical is 141699-57-2.
Other characteristics of the 1-Pyrrolidinecarboxylic acid, 3-[(methylsulfonyl)oxy]-, 1,1-dimethylethyl ester can be summarised as followings: (1)ACD/LogP: 0.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.08; (4)ACD/LogD (pH 7.4): 0.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.23; (8)ACD/KOC (pH 7.4): 26.23; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.29 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 62.58 cm3; (15)Molar Volume: 212.1 cm3; (16)Polarizability: 24.81×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 191.4 °C; (20)Enthalpy of Vaporization: 64.27 kJ/mol; (21)Boiling Point: 392.9 °C at 760 mmHg; (22)Vapour Pressure: 2.22E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(OC1CCN(C(=O)OC(C)(C)C)C1)C
2.InChI: InChI=1/C10H19NO5S/c1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14/h8H,5-7H2,1-4H3
3.InChIKey: KWQRKOSMSFLBTJ-UHFFFAOYAL