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CAS No.: | 163210-97-7 |
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Name: | METHYL 4-(PIPERAZIN-1-YL)BENZOATE |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C12H16N2O2 |
Molecular Weight: | 220.271 |
Synonyms: | 1-(4-Methoxycarbonylphenyl)piperazine;4-(Piperazin-1-yl)benzoic acid methyl ester;Methyl 4-(1-piperazinyl)benzoate;Methyl 4-piperazinobenzoate; |
Density: | 1.126 g/cm3 |
Melting Point: | 104-105 °C |
Boiling Point: | 377.057 °C at 760 mmHg |
Flash Point: | 181.838 °C |
PSA: | 41.57000 |
LogP: | 1.27660 |
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The Benzoicacid, 4-(1-piperazinyl)-, methyl ester, with the CAS registry number 163210-97-7, is also known as 4-(Piperazin-1-yl)benzoic acid methyl ester. This chemical's molecular formula is C12H16N2O2 and molecular weight is 220.27. What's more, its systematic name is Methyl 4-(piperazin-1-yl)benzoate and it belongs to the product category of Pharmacetical.
Physical properties of Benzoicacid, 4-(1-piperazinyl)-, methyl ester are: (1)ACD/LogP: 0.94; (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): 9; (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: 181.838 °C; (19)Enthalpy of Vaporization: 62.478 kJ/mol; (20)Boiling Point: 377.057 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC=C(C=C1)N2CCNCC2
(2)InChI: InChI=1S/C12H16N2O2/c1-16-12(15)10-2-4-11(5-3-10)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
(3)InChIKey: BFFGYMOQOGMTBM-UHFFFAOYSA-N