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713522-59-9

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Basic Information
CAS No.: 713522-59-9
Name: (4-ISOBUTYL-PIPERAZIN-1-YL)-OXO-ACETIC ACID
Molecular Structure:
Molecular Structure of 713522-59-9 ((4-ISOBUTYL-PIPERAZIN-1-YL)-OXO-ACETIC ACID)
Formula: C10H18N2O3
Molecular Weight: 214.26
Synonyms: (4-Isobutylpiperazin-1-yl)(oxo)acetic acid;[4-(2-Methylpropyl)piperazin-1-yl](oxo)acetic acid;
Density: 1.155 g/cm3
Melting Point: 335.2 °C at 760 mmHg
Boiling Point: 335.2°C at 760 mmHg
Flash Point: 156.5 °C
PSA: 60.85000
LogP: -0.25300
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Specification

The 1-Piperazineaceticacid, 4-(2-methylpropyl)-a-oxo-, with the CAS registry number 713522-59-9, is also known as (4-Isobutylpiperazin-1-yl)(oxo)acetic acid. It belongs to the product category of piperazines. This chemical's molecular formula is C10H18N2O3 and molecular weight is 214.26. What's more, its systematic name is [4-(2-Methylpropyl)piperazin-1-yl](oxo)acetic acid. 

Physical properties of 1-Piperazineaceticacid, 4-(2-methylpropyl)-a-oxo- are: (1)ACD/LogP: -0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.8; (4)ACD/LogD (pH 7.4): -3.71; (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): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.61 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 54.9 cm3; (15)Molar Volume: 185.4 cm3; (16)Polarizability: 21.76×10-24 cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.155 g/cm3; (19)Flash Point: 156.5 °C; (20)Enthalpy of Vaporization: 63.56 kJ/mol; (21)Boiling Point: 335.2 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CN1CCN(CC1)C(=O)C(=O)O
(2)InChI: InChI=1S/C10H18N2O3/c1-8(2)7-11-3-5-12(6-4-11)9(13)10(14)15/h8H,3-7H2,1-2H3,(H,14,15)
(3)InChIKey: BOTNFCTYKJBUMU-UHFFFAOYSA-N