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| CAS No.: | 215597-67-4 |
|---|---|
| Name: | 1,4-Dibenzylpiperazine-2-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C19H22N2O2 |
| Molecular Weight: | 310.396 |
| Synonyms: | 1,4-Dibenzyl-2-piperazinecarboxylic acid;1,4-Bisbenzylpiperazine-2-carboxylic acid; |
| Density: | 1.206 g/cm3 |
| Boiling Point: | 470.997 °C at 760 mmHg |
| Flash Point: | 238.651 °C |
| PSA: | 43.78000 |
| LogP: | 2.33340 |
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History
1,4-Dibenzylpiperazine-2-carboxylic acid(CAS NO.215597-67-4) is a carboxylic acid, early detection of carboxylic acids are usually named according to the source. For example, formic acid was originally obtained by the distillation red ants, known as formic acid; acetic acid was originally obtained by the vinegar called acetic acid; acid has a smell of rancidity of milk, known as butyric acid; caproic acid, octanoic acid, decanoic acid, respectively, said they sheep oleic acid, suet, sheep and wax acids, because they are present in the fat of the goat; benzoic acid present in the gel, known as benzoic acid. In general, the simple carboxylic acids according to common nomenclature name, select the longest carbon chain containing the carboxyl-based chain, substituent position, from the carboxyl carbon atom adjacent to the beginning, with the Greek letters a, β, γ, δ and so in turn marked ; aromatic acid, benzoic acid derivatives as named; more complex carboxylic acids according to the international nomenclature name, select the longest carbon chain containing the carboxyl-based chain, starting from the carboxyl carbon atom numbers, plus the name and the substituent position; aliphatic dicarboxylates of the name, molecule containing two carboxyl take the longest carbon chain as the main chain, plus the name and location of substituents.
Specification
The 1,4-Dibenzylpiperazine-2-carboxylic acid, with the CAS registry number 215597-67-4, is also known as 1,4-Bisbenzylpiperazine-2-carboxylic acid. It belongs to the product categories of Piperaizine; Piperazines. This chemical's molecular formula is C19H22N2O2 and molecular weight is 310.39. What's more, its systematic name is 1,4-Dibenzyl-2-piperazinecarboxylic acid.
Physical properties of 1,4-Dibenzylpiperazine-2-carboxylic acid are: (1)ACD/LogP: 2.311; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.08; (4)ACD/LogD (pH 7.4): -0.34; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.75; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.78 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 90.02 cm3; (15)Molar Volume: 257.431 cm3; (16)Polarizability: 35.687×10-24cm3; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.206 g/cm3; (19)Flash Point: 238.651 °C; (20)Enthalpy of Vaporization: 77.291 kJ/mol; (21)Boiling Point: 470.997 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)C3CN(Cc1ccccc1)CCN3Cc2ccccc2
(2)Std. InChI: InChI=1S/C19H22N2O2/c22-19(23)18-15-20(13-16-7-3-1-4-8-16)11-12-21(18)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,23)
(3)Std. InChIKey: OMZRNAXQJKWLAQ-UHFFFAOYSA-N