Name: R(+)-PROPRANOLOL HCL
SKU: 5051-22-9

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Basic Information

Molecular Structure:
CAS No.:	5051-22-9
Name:	R(+)-PROPRANOLOL HCL
Article Data:	52

Formula:	C₁₆H₂₁NO₂
Molecular Weight:	259.348
Synonyms:	2-Propanol,1-(isopropylamino)-3-(1-naphthyloxy)-, (+)- (8CI);2-Propanol,1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (R)-;(+)-(R)-Propranolol;(+)-Propranolol;(2R)-Propranolol;(R)-(+)-Propranolol;(R)-Propranolol;Dexpropranolol;Dextropropranolol;d-Propranolol;
EINECS:	225-749-2
Density:	1.093 g/cm³
Melting Point:	96 °C
Boiling Point:	434.9 °C at 760 mmHg
Flash Point:	216.8 °C
PSA:	41.49000
LogP:	3.77040

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Specification

The 2-Propanol,1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (2R)-, with the CAS registry number 5051-22-9, has the systematic name of (2R)-1-(naphthalen-1-yloxy)-3-(propan-2-ylamino)propan-2-ol. And the molecular formula of the chemical is C₁₆H₂₁NO₂.

The characteristics of 2-Propanol,1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (2R)- are as followings: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.09; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 1.13; (8)ACD/KOC (pH 7.4): 17.36; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 21.7 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 78.98 cm³; (15)Molar Volume: 237.1 cm³; (16)Polarizability: 31.31×10^-24cm³; (17)Surface Tension: 42.6 dyne/cm; (18)Density: 1.093 g/cm³; (19)Flash Point: 216.8 °C; (20)Enthalpy of Vaporization: 72.84 kJ/mol; (21)Boiling Point: 434.9 °C at 760 mmHg; (22)Vapour Pressure: 2.48E-08 mmHg at 25°C.

Preparation of 2-Propanol,1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (2R)-: This chemical can be prepared by naphthalen-1-yloxymethyl-oξrane and isopropylamine. The reaction will need the menstruum toluene. The reaction time is 18 hours with temperature of 80°C, and the yield is about 84.1%.

Uses of 2-Propanol,1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (2R)-: It can react with acetic acid anhydride to produce 1-(N-Acetyl-isopropylamino)-3-(1-naphthoxy)-2-propanol. This reaction will need the menstruum tetrahydrofuran. The reaction time is 15 hours, and the yield is about 46%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@H](CNC(C)C)COc2cccc1ccccc12
(2)InChI: InChI=1/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1
(3)InChIKey: AQHHHDLHHXJYJD-CQSZACIVBD