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| CAS No.: | 549506-47-0 |
|---|---|
| Name: | 4-CARBOXYMETHYL-3-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C11H18N2O5 |
| Molecular Weight: | 258.274 |
| Synonyms: | 2-(4-tert-butoxycarbonyl-2-oxo-piperazin-1-yl)acetic acid;1-Piperazineacetic acid, 4-[(1,1-dimethylethoxy)carbonyl]-2-oxo-;2-{4-[(tert-butyl)oxycarbonyl]-2-oxopiperazinyl}acetic acid;2-Oxo-4-Boc-1-piperazineacetic acid;4-Carboxymethyl-3-oxo-piperazine-1-carboxylic acid tert-butyl ester;4-N-Boc-2-oxo-piperazine-1-acetic acid; |
| Density: | 1.263 g/cm3 |
| Boiling Point: | 456.2 °C at 760 mmHg |
| Flash Point: | 229.7 °C |
| PSA: | 87.15000 |
| LogP: | 0.02610 |
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Specification
The 1-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-2-oxo-, with the CAS registry number 549506-47-0, also can be called as 2-Oxo-4-Boc-1-piperazineacetic acid. In addition, it has the systematic name of 2-(4-tert-butoxycarbonyl-2-oxo-piperazin-1-yl)acetic acid. It should be stored at 0-5°C. And the molecular formula of the chemical is C11H18N2O5.
The characteristics of 1-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-2-oxo- are as followings: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 87.15 Å2; (7)Index of Refraction: 1.512; (8)Molar Refractivity: 61.41 cm3; (9)Molar Volume: 204.4 cm3; (10)Polarizability: 24.34×10-24cm3; (11)Surface Tension: 49.6 dyne/cm; (12)Density: 1.263 g/cm3; (13)Flash Point: 229.7 °C; (14)Enthalpy of Vaporization: 78.48 kJ/mol; (15)Boiling Point: 456.2 °C at 760 mmHg; (16)Vapour Pressure: 1.37E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)CN1CCN(CC1=O)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C11H18N2O5/c1-11(2,3)18-10(17)13-5-4-12(7-9(15)16)8(14)6-13/h4-7H2,1-3H3,(H,15,16)
(3)InChIKey: QHPTYSXSHRLTHM-UHFFFAOYAM