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CAS No.: | 159974-63-7 |
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Name: | 2-PIPERAZIN-1-YL-BENZOIC ACID METHYL ESTER |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C12H16N2O2 |
Molecular Weight: | 220.271 |
Synonyms: | 2-Piperazin-1-yl-benzoic acid methyl ester;Methyl 2-piperazin-1-ylbenzoate; |
Density: | 1.126 g/cm3 |
Boiling Point: | 368.326 °C at 760 mmHg |
Flash Point: | 176.558 °C |
PSA: | 41.57000 |
LogP: | 1.27660 |
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The Benzoic acid,2-(1-piperazinyl)-, methyl ester, with the CAS registry number 159974-63-7, is also known as 2-Piperazin-1-yl-benzoic acid methyl ester. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C12H16N2O2 and molecular weight is 220.27. What's more, both its IUPAC name and systematic name are the same which is called Methyl 2-piperazin-1-ylbenzoate.
Physical properties about Benzoic acid,2-(1-piperazinyl)-, methyl ester are: (1)ACD/LogP: 0.49; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 8; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 41.57 Å2; (12)Index of Refraction: 1.542; (13)Molar Refractivity: 61.579 cm3; (14)Molar Volume: 195.627 cm3; (15)Polarizability: 24.412×10-24 cm3; (16)Surface Tension: 40.281 dyne/cm; (17)Density: 1.126 g/cm3; (18)Flash Point: 176.558 °C; (19)Enthalpy of Vaporization: 61.497 kJ/mol; (20)Boiling Point: 368.326 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1ccccc1N2CCNCC2
(2) InChI: InChI=1/C12H16N2O2/c1-16-12(15)10-4-2-3-5-11(10)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
(3) InChIKey: XGNPSKXFPSPTDE-UHFFFAOYAI