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913835-44-6

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Basic Information
CAS No.: 913835-44-6
Name: 4-(4-(2-HYDROXYETHYL)PIPERAZINE-1-CARBONYL)PHENYLBORONIC ACID
Molecular Structure:
Molecular Structure of 913835-44-6 (4-(4-(2-HYDROXYETHYL)PIPERAZINE-1-CARBONYL)PHENYLBORONIC ACID)
Formula: C13H20BClN2O4
Molecular Weight: 314.5729
Synonyms: Boronicacid, [4-[[4-(2-hydroxyethyl)-1-piperazinyl]carbonyl]phenyl]-,monohydrochloride (9CI);
Melting Point: 100-102°C
Boiling Point: 555.9 °C at 760 mmHg
Flash Point: 290 °C
Hazard Symbols: IrritantXi
PSA: 84.24000
LogP: -1.20570
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Specification

The Boronicacid, B-[4-[[4-(2-hydroxyethyl)-1-piperazinyl]carbonyl]phenyl]-, hydrochloride(1:1), with CAS registry number 913835-44-6, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of [4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]boronic acid hydrochloride. This chemical should be kept cold. And the chemical formula of this chemical is C13H20BClN2O4.

Physical properties of Boronicacid, B-[4-[[4-(2-hydroxyethyl)-1-piperazinyl]carbonyl]phenyl]-, hydrochloride(1:1): (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 6; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 7; (5)Polar Surface Area: 84.24 Å2; (6)Flash Point: 290 °C; (7)Enthalpy of Vaporization: 88.11 kJ/mol; (8)Boiling Point: 555.9 °C at 760 mmHg; (9)Vapour Pressure: 3.4E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)C(=O)N2CCN(CC2)CCO)(O)O.Cl
(2)InChI: InChI=1/C13H19BN2O4.ClH/c17-10-9-15-5-7-16(8-6-15)13(18)11-1-3-12(4-2-11)14(19)20;/h1-4,17,19-20H,5-10H2;1H
(3)InChIKey: VZGUMMZRYDMYMP-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C13H19BN2O4.ClH/c17-10-9-15-5-7-16(8-6-15)13(18)11-1-3-12(4-2-11)14(19)20;/h1-4,17,19-20H,5-10H2;1H
(5)Std. InChIKey: VZGUMMZRYDMYMP-UHFFFAOYSA-N