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131865-88-8

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Basic Information
CAS No.: 131865-88-8
Name: 2-[2-(4-Chlorophenyl)ethoxy]adenosine
Article Data: 3
Molecular Structure:
Molecular Structure of 131865-88-8 (2-[2-(4-Chlorophenyl)ethoxy]adenosine)
Formula: C18H20ClN5O5
Molecular Weight: 421.84
Synonyms: UNII-2OT4KAG5JL;Sonedenoson;
Density: 1.72
Boiling Point: 773.959 °C at 760 mmHg
Flash Point: 421.875 °C
PSA: 148.77000
LogP: 0.87610
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Specification

The 2-[2-(4-Chlorophenyl)ethoxy]adenosine, with the cas registry number 131865-88-8, has the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol, and its molecular formula is C18H20ClN5O5.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 46; (8)ACD/KOC (pH 7.4): 47; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 148.77 Å2; (13)Index of Refraction: 1.759; (14)Molar Refractivity: 100.273 cm3; (15)Molar Volume: 243.987 cm3; (16)Polarizability: 39.751×10-24cm3; (17)Surface Tension: 73.713 dyne/cm; (18)Density: 1.729 g/cm3; (19)Flash Point: 421.875 °C; (20)Enthalpy of Vaporization: 118.177 kJ/mol; (21)Boiling Point: 773.959 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(cc1)CCOc2nc(c3ncn(c3n2)[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)CO)N
(2)InChI: InChI=1/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13-,14-,17-/m1/s1
(3)InChIKey: WUCQGGOGHZRELS-LSCFUAHRBS