CAS No.80518-57-6,4-(PIPERAZIN-1-YL)-BENZOIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80518-57-6
Name:	4-(PIPERAZIN-1-YL)-BENZOIC ACID ETHYL ESTER
Article Data:	19

Formula:	C₁₃H₁₈N₂O₂
Molecular Weight:	234.298
Synonyms:	1-(4-Ethoxycarbonylphenyl)piperazine;4-(Piperazin-1-yl)benzoic acid ethyl ester;Ethyl 4-(1-piperazinyl)benzoate;Ethyl 4-piperazinobenzoate;N-(4-Ethoxycarbonylphenyl)piperazine;
Density:	1.104 g/cm³
Melting Point:	102-105 ºC
Boiling Point:	388.9 ºC at 760 mmHg
Flash Point:	189 ºC
Hazard Symbols:	Xi
Risk Codes:	22
PSA:	41.57000
LogP:	1.66670

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Specification

The IUPAC name of Ethyl 4-(1-piperazinyl)benzoate is ethyl 4-piperazin-1-ylbenzoate. With the CAS registry number 80518-57-6, it is also named as 1-(4-Ethoxycarbonylphenyl)piperazine. The product's category is Piperazines. In addition, its molecular formula is C₁₃H₁₈N₂O₂ and its molecular weight is 234.29.

The other characteristics of Ethyl 4-(1-piperazinyl)benzoate can be summarized as: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 16.47; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 32.78 Å²; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 66.21 cm³; (15)Molar Volume: 212.1 cm³; (16)Polarizability: 26.24×10^-24cm³; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.104 g/cm³; (19)Flash Point: 189 °C; (20)Melting Point: 102-105 °C; (21)Enthalpy of Vaporization: 63.82 kJ/mol; (22)Boiling Point: 388.9 °C at 760 mmHg; (23)Vapour Pressure: 2.96E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC)c1ccc(cc1)N2CCNCC2
(2)InChI: InChI=1/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
(3)InChIKey: OQEHTFFLOHTFSB-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
(5)Std. InChIKey: OQEHTFFLOHTFSB-UHFFFAOYSA-N