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394655-10-8

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Basic Information
CAS No.: 394655-10-8
Name: 3-AMINO-2-PIPERAZIN-1-YLBENZOIC ACID
Molecular Structure:
Molecular Structure of 394655-10-8 (3-AMINO-2-PIPERAZIN-1-YLBENZOIC ACID)
Formula: C11H15N3O2
Molecular Weight: 221.26
Synonyms: 3-AMINO-2-PIPERAZIN-1-YLBENZOIC ACID
Density: 1.282g/cm3
Boiling Point: 455.5 °C at 760 mmHg
Flash Point: 229.3 °C
Hazard Symbols: IrritantXi
PSA: 78.59000
LogP: 1.35160
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Specification

The Benzoic acid,3-amino-2-(1-piperazinyl)-, with CAS registry number 394655-10-8, has the systematic name of 3-amino-2-piperazin-1-ylbenzoic acid. Besides this, it is also called 3-Amino-2-(1-piperazinyl)benzoic acid. And the chemical formula of this chemical is C11H15N3O2.

Physical properties of Benzoic acid,3-amino-2-(1-piperazinyl)-: (1)ACD/LogP: -0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.42; (4)ACD/LogD (pH 7.4): -2.85; (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: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 36.02 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 60.97 cm3; (15)Molar Volume: 172.5 cm3; (16)Polarizability: 24.17×10-24cm3; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.282 g/cm3; (19)Flash Point: 229.3 °C; (20)Enthalpy of Vaporization: 75.37 kJ/mol; (21)Boiling Point: 455.5 °C at 760 mmHg; (22)Vapour Pressure: 4.35E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(c(ccc1)N)N2CCNCC2
(2)InChI: InChI=1/C11H15N3O2/c12-9-3-1-2-8(11(15)16)10(9)14-6-4-13-5-7-14/h1-3,13H,4-7,12H2,(H,15,16)
(3)InChIKey: FALFNUUTHISYQR-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C11H15N3O2/c12-9-3-1-2-8(11(15)16)10(9)14-6-4-13-5-7-14/h1-3,13H,4-7,12H2,(H,15,16)
(5)Std. InChIKey: FALFNUUTHISYQR-UHFFFAOYSA-N