1,3-Piperazinedicarboxylicacid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester supplier

Name
1-BENZYL-4-BOC-PIPERAZINE-2-CARBOXYLIC ACID
EINECS
CAS No. 181956-25-2
Density 1.203 g/cm³
Solubility
Melting Point
Formula C₁₇H₂₄N₂O₄
Boiling Point 454.7 °C at 760 mmHg
Molecular Weight 320.38
Flash Point 228.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Benzyl-piperazine-1,3-dicarboxylic acid 1-tert-butyl ester;1-Benzyl-4-(tert-butoxycarbonyl)piperazine-2-carboxylic acid;
PSA 70.08000
LogP 2.06830

1,3-Piperazinedicarboxylicacid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester Specification

The 1,3-Piperazinedicarboxylicacid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, with the CAS registry number 181956-25-2, is also known as 4-Benzyl-piperazine-1,3-dicarboxylic acid 1-tert-butyl ester. This chemical's molecular formula is C₁₇H₂₄N₂O₄ and molecular weight is 320.38. What's more, its systematic name is 1-Benzyl-4-(tert-butoxycarbonyl)piperazine-2-carboxylic acid.

Physical properties of 1,3-Piperazinedicarboxylicacid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.42; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 70.08 Å²; (12)Index of Refraction: 1.556; (13)Molar Refractivity: 85.66 cm³; (14)Molar Volume: 266.3 cm³; (15)Polarizability: 33.96×10^-24cm³; (16)Surface Tension: 50.3 dyne/cm; (17)Density: 1.203 g/cm³; (18)Flash Point: 228.8 °C; (19)Enthalpy of Vaporization: 75.28 kJ/mol; (20)Boiling Point: 454.7 °C at 760 mmHg; (21)Vapour Pressure: 4.63E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1CCN(C(C1)C(=O)O)CC2=CC=CC=C2
(2)InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-9-18(14(12-19)15(20)21)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)
(3)InChIKey: VLRKCGUUHDUPDO-UHFFFAOYSA-N

Product Name

1-BENZYL-4-BOC-PIPERAZINE-2-CARBOXYLIC ACID

1,3-Piperazinedicarboxylicacid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester Specification

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