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| CAS No.: | 198646-60-5 |
|---|---|
| Name: | 1-(tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C11H17NO5 |
| Molecular Weight: | 243.26 |
| Synonyms: | (S)-1-(Tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid; |
| Density: | 1.258 g/cm3 |
| Melting Point: | 126-128℃ |
| Boiling Point: | 403.618 °C at 760 mmHg |
| Flash Point: | 197.901 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 83.91000 |
| LogP: | 0.97750 |
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Specification
The 1,2-Piperidinedicarboxylicacid, 4-oxo-, 1-(1,1-dimethylethyl) ester, (2S)-, with the CAS registry number 198646-60-5, is also known as (S)-1-(Tert-butoxycarbonyl)-4-oxopiperidine-2-carboxylic acid. This chemical's molecular formula is C11H17NO5 and molecular weight is 243.2564. What's more, its systematic name is called 1-Tert-butoxycarbonyl-4-oxo-piperidine-2-carboxylic acid.
Physical properties about 1,2-Piperidinedicarboxylicacid, 4-oxo-, 1-(1,1-dimethylethyl) ester, (2S)- are: (1)ACD/LogP: 0.38; (2)#of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.053; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 83.91 Å2; (11)Index of Refraction: 1.508; (12)Molar Refractivity: 57.678 cm3; (13)Molar Volume: 193.444 cm3; (14)Polarizability: 22.865×10-24 cm3; (15)Surface Tension: 50.03 dyne/cm; (16)Density: 1.258 g/cm3; (17)Flash Point: 197.901 °C; (18)Enthalpy of Vaporization: 71.869 kJ/mol; (19)Boiling Point: 403.618 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)N1CCC(=O)CC1C(=O)O
(2) InChI: InChI=1/C11H17NO5/c1-11(2,3)17-10(16)12-5-4-7(13)6-8(12)9(14)15/h8H,4-6H2,1-3H3,(H,14,15)
(3) InChIKey: GPBCBXYUAJQMQM-UHFFFAOYAG