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CAS No.: | 183591-72-2 |
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Name: | 3-CARBOXYMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
Molecular Structure: | |
Formula: | C11H20N2O4 |
Molecular Weight: | 244.291 |
Synonyms: | 3-Carboxymethyl-piperazine-1-carboxylic acid tert-butyl ester;2-(4-tert-Butoxycarbonylpiperazin-2-yl)acetic acid;N-Boc-3-Carboxymethylpiperazine; |
Density: | 1.147 g/cm3 |
Boiling Point: | 390.6 °C at 760 mmHg |
Flash Point: | 190 °C |
PSA: | 78.87000 |
LogP: | 0.93670 |
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The 2-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-, with the CAS registry number 183591-72-2, is also known as 3-Carboxymethyl-piperazine-1-carboxylic acid tert-butyl ester. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C11H20N2O4 and molecular weight is 244.29. What's more, its systematic name is 2-(4-tert-Butoxycarbonylpiperazin-2-yl)acetic acid.
Physical properties of 2-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]- are: (1)ACD/LogP: 0.25; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 78.87 Å2; (7)Index of Refraction: 1.485; (8)Molar Refractivity: 61.06 cm3; (9)Molar Volume: 212.9 cm3; (10)Polarizability: 24.2×10-24 cm3; (11)Surface Tension: 40.6 dyne/cm; (12)Density: 1.147 g/cm3; (13)Flash Point: 190 °C; (14)Enthalpy of Vaporization: 70.26 kJ/mol; (15)Boiling Point: 390.6 °C at 760 mmHg; (16)Vapour Pressure: 3.46E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1CCNC(C1)CC(=O)O
(2)InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-5-4-12-8(7-13)6-9(14)15/h8,12H,4-7H2,1-3H3,(H,14,15)
(3)InChIKey: JTCVUIFTKFUZNA-UHFFFAOYSA-N