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179003-08-8

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Basic Information
CAS No.: 179003-08-8
Name: Methyl 3-(1-piperazinyl)benzoate
Article Data: 6
Molecular Structure:
Molecular Structure of 179003-08-8 (Methyl 3-(1-piperazinyl)benzoate)
Formula: C12H16N2O2
Molecular Weight: 220.271
Synonyms: Methyl 3-(1-piperazinyl)benzoate;Benzoic acid, 3-(1-piperazinyl)-, Methyl ester
Density: 1126 g/cm3
Boiling Point: 377.046 °C at 760 mmHg
Flash Point: 181.831 °C
PSA: 41.57000
LogP: 1.27660
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Specification

The Benzoic acid,3-(1-piperazinyl)-, methyl ester, also known as SBB068125, is a organic compound with the formula C12H16N2O2. With the CAS registry number 179003-08-8, its IUPAC name is called methyl 3-piperazin-1-ylbenzoate.

Physical properties of Benzoic acid,3-(1-piperazinyl)-, methyl ester: (1)ACD/LogP: 0.68; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 9; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Index of Refraction: 1.542; (10)Molar Refractivity: 61.579 cm3; (11)Molar Volume: 195.627 cm3; (12)Surface Tension: 40.281 dyne/cm; (13)Density: 1.126 g/cm3; (14)Flash Point: 181.831 °C; (15)Enthalpy of Vaporization: 62.476 kJ/mol; (16)Boiling Point: 377.046 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc(ccc1)N2CCNCC2
(2)InChI: InChI=1/C12H16N2O2/c1-16-12(15)10-3-2-4-11(9-10)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
(3)InChIKey: SYCUTYNFOZSYJF-UHFFFAOYAR