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123691-14-5

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Basic Information
CAS No.: 123691-14-5
Name: CGP 46381
Article Data: 3
Molecular Structure:
Molecular Structure of 123691-14-5 (CGP 46381)
Formula: C10H22NO2P
Molecular Weight: 219.264
Synonyms: Phosphinicacid, (3-aminopropyl)(cyclohexylmethyl)- (9CI);(3-Aminopropyl)(cyclohexylmethyl)phosphinic acid;CGP 46381;Phosphinic acid, (3-aminopropyl)(cyclohexylmethyl)-;Phosphinic acid, P-(3-aminopropyl)-P-(cyclohexylmethyl)-;
Density: 1.083 g/cm3
Melting Point: 245oC
Boiling Point: 441.2 °C at 760 mmHg
Flash Point: 220.6 °C
Appearance: White Solid
PSA: 73.13000
LogP: 2.88620
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    CGP 46381

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  • Phosphinic acid,P-(3-aminopropyl)-P-(cyclohexylmethyl)-

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    123691-14-5

    Phosphinic acid,P-(3-aminopropyl)-P-(cyclohexylmethyl)-

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Specification

The Phosphinic acid,P-(3-aminopropyl)-P-(cyclohexylmethyl)-, with the CAS registry number 123691-14-5, has the systematic name of (3-aminopropyl)(cyclohexylmethyl)phosphinic acid. It belongs to the product category of GABA/Glycine receptor. And the molecular formula of the chemical is C10H22NO2P.

The characteristics of Phosphinic acid,P-(3-aminopropyl)-P-(cyclohexylmethyl)- are as followings: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.65; (4)ACD/LogD (pH 7.4): -0.65; (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: 6; (12)Polar Surface Area: 39.35 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 58.2 cm3; (15)Molar Volume: 202.3 cm3; (16)Polarizability: 23.07×10-24cm3; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.083 g/cm3; (19)Flash Point: 220.6 °C; (20)Enthalpy of Vaporization: 76.58 kJ/mol; (21)Boiling Point: 441.2 °C at 760 mmHg; (22)Vapour Pressure: 5.12E-09 mmHg at 25°C.

Preparation of Phosphinic acid,P-(3-aminopropyl)-P-(cyclohexylmethyl)-: This chemical can be prepared by (3-aminopropyl)benzylphosphinic acid. The reaction will need reagent H2, catalyst Rh2O3/PtO2, and the menstruum methanol. The reaction time is 8.5 hours with ambient temperature, and the yield is about 100%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(O)(CC1CCCCC1)CCCN
(2)InChI: InChI=1/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)
(3)InChIKey: XOESDNIUAWGCLU-UHFFFAOYAR