1-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-a-methyl- supplier

Name
2-(1-TERT-BUTOXYCARBONYLPIPERAZIN-4-YL)PROPIONIC ACID
EINECS
CAS No. 680579-19-5
Article Data2
CAS DataBase
Density 1.161 g/cm³
Solubility
Melting Point
Formula C₁₂H₂₂N₂O₄
Boiling Point 372.923 °C at 760 mmHg
Molecular Weight 258.318
Flash Point 179.338 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 2-(1-tert-Butoxycarbonylpiperazin-4-yl)propionicacid;2-(1-tert-Butoxycarbonylpiperazin-4-yl)propionic;2-(1-tert-Butoxycarbonylpiperazin-4-yl)propionic acid;
PSA 70.08000
LogP 0.88800

1-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-a-methyl- Specification

The 1-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-a-methyl-, with the CAS registry number 680579-19-5, is also known as 2-(1-tert-Butoxycarbonylpiperazin-4-yl)propionicacid. It belongs to the product category of Piperazines. This chemical's molecular formula is C₁₂H₂₂N₂O₄ and formula weight is 258.31. What's more, its systematic name is 2-(4-tert-butoxycarbonylpiperazin-1-yl)propanoic acid.

Physical properties of 1-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-a-methyl- are: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/KOC (pH 5.5): 1.523; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 70.08 Å²; (10)Index of Refraction: 1.503; (11)Molar Refractivity: 65.824 cm³; (12)Molar Volume: 222.496 cm³; (13)Surface Tension: 44.823 dyne/cm; (14)Density: 1.161 g/cm³; (15)Flash Point: 179.338 °C; (16)Enthalpy of Vaporization: 68.099 kJ/mol; (17)Boiling Point: 372.923 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)
(2)InChI: InChI=1S/C12H22N2O4/c1-9(10(15)16)13-5-7-14(8-6-13)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
(3)InChIKey: ZCGDPFOTLCUUFB-UHFFFAOYSA-N

Product Name

2-(1-TERT-BUTOXYCARBONYLPIPERAZIN-4-YL)PROPIONIC ACID

1-Piperazineaceticacid, 4-[(1,1-dimethylethoxy)carbonyl]-a-methyl- Specification

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