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141809-45-2

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Basic Information
CAS No.: 141809-45-2
Name: 4-(2-AMINO-ETHYLAMINO)-1-PHENYL-BUTAN-1-ONE
Molecular Structure:
Molecular Structure of 141809-45-2 (4-(2-AMINO-ETHYLAMINO)-1-PHENYL-BUTAN-1-ONE)
Formula: C12H18N2O
Molecular Weight: 206.28
Synonyms: 4-((2-aminoethyl)amino)-1-phenyl-1-butanon;4-(2-AMINO-ETHYLAMINO)-1-PHENYL-BUTAN-1-ONE;1-Butanone, 4-((2-aminoethyl)amino)-1-phenyl-;4-((2-Aminoethyl)amino)-1-phenyl-1-butanone;Brn 4351743
Density: 1.034 g/cm3
Boiling Point: 358.6 °C at 760 mmHg
Flash Point: 170.7 °C
Hazard Symbols: CorrosiveC
Risk Codes:  C:;
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PSA: 55.12000
LogP: 2.28900
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Specification

This chemical is called 1-Butanone, 4-((2-aminoethyl)amino)-1-phenyl-, and its CAS registry number is 206.28. With the molecular formula of C12H18N2O, its molecular weight is 206.28.

Other characteristics of the 1-Butanone, 4-((2-aminoethyl)amino)-1-phenyl- can be summarised as followings: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.01; (4)ACD/LogD (pH 7.4): -1.75; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 61.94 cm3; (15)Molar Volume: 199.4 cm3; (16)Polarizability: 24.55×10-24cm3; (17)Surface Tension: 42.2 dyne/cm; (18)Density: 1.034 g/cm3; (19)Flash Point: 170.7 °C; (20)Enthalpy of Vaporization: 60.41 kJ/mol; (21)Boiling Point: 358.6 °C at 760 mmHg; (22)Vapour Pressure: 2.52E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccccc1)CCCNCCN
2.InChI: InChI=1/C12H18N2O/c13-8-10-14-9-4-7-12(15)11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10,13H2
3.InChIKey: YPVRJHARGFOWMD-UHFFFAOYAV

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 939mg/kg (939mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 26, Pg. 85,