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202262-40-6

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Basic Information
CAS No.: 202262-40-6
Name: Ethyl 3-piperazin-1-yl-benzoate
Article Data: 2
Molecular Structure:
Molecular Structure of 202262-40-6 (Ethyl 3-piperazin-1-yl-benzoate)
Formula: C13H18N2O2
Molecular Weight: 234.298
Synonyms: 1-(3-Ethoxycarbonylphenyl)piperazine;Ethyl 3-(1-piperazinyl)benzoate;Ethyl 3-(piperazin-1-yl)benzoate;
Density: 1.104 g/cm3
Boiling Point: 388.898 °C at 760 mmHg
Flash Point: 188.999 °C
PSA: 41.57000
LogP: 1.66670
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Specification

The Benzoicacid, 3-(1-piperazinyl)-, ethyl ester, with the CAS registry number 202262-40-6, is also known as 1-(3-Ethoxycarbonylphenyl)piperazine. This chemical's molecular formula is C13H18N2O2 and molecular weight is 234.29. What's more, its systematic name is Ethyl 3-(piperazin-1-yl)benzoate and it belongs to the product category of Pharmacetical.

Physical properties of Benzoicacid, 3-(1-piperazinyl)-, ethyl ester are: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (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): 16; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 41.57 Å2; (12)Index of Refraction: 1.537; (13)Molar Refractivity: 66.212 cm3; (14)Molar Volume: 212.134 cm3; (15)Polarizability: 26.248×10-24 cm3; (16)Surface Tension: 39.827 dyne/cm; (17)Density: 1.104 g/cm3; (18)Flash Point: 188.999 °C; (19)Enthalpy of Vaporization: 63.816 kJ/mol; (20)Boiling Point: 388.898 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCNCC2
(2)InChI: InChI=1S/C13H18N2O2/c1-2-17-13(16)11-4-3-5-12(10-11)15-8-6-14-7-9-15/h3-5,10,14H,2,6-9H2,1H3
(3)InChIKey: MFHSHQIHYPPRMQ-UHFFFAOYSA-N