CAS No.71620-89-8,Reboxetine mesylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	71620-89-8
Name:	Reboxetine mesylate
Article Data:	20

Formula:	C₁₉H₂₃NO₃
Molecular Weight:	313.397
Synonyms:	Reboxetine;Reboxitine;
EINECS:	1592732-453-0
Density:	1.113 g/cm³
Melting Point:	141-143oC
Boiling Point:	443.7 °C at 760 mmHg
Flash Point:	188.2 °C
Appearance:	White Solid
PSA:	39.72000
LogP:	3.52260

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Specification

This chemical is called Reboxetine [INN], and its systematic name is (2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine. With the CAS registry number of 71620-89-8, its classification codes are Adrenergic Agents; Adrenergic Uptake Inhibitors; Antidepressive Agents; Central Nervous System Agents; Neurotransmitter Agents; Neurotransmitter Uptake Inhibitors; Psychotropic Drugs. Additionally, its product category is Adrenoceptors.

Other characteristics of the Reboxetine [INN] can be summarised as followings: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7.9; (7)ACD/KOC (pH 5.5): 1.73; (8)ACD/KOC (pH 7.4): 78.64; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 30.93 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 90.13 cm³; (15)Molar Volume: 281.4 cm³; (16)Polarizability: 35.73×10^-24cm³; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.113 g/cm³; (19)Flash Point: 188.2 °C; (20)Enthalpy of Vaporization: 70.14 kJ/mol; (21)Boiling Point: 443.7 °C at 760 mmHg; (22)Vapour Pressure: 4.54E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O(c1ccccc1OCC)[C@H](c2ccccc2)[C@@H]3OCCNC3
2.InChI: InChI=1/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1
3.InChIKey: CBQGYUDMJHNJBX-RTBURBONBC

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	oral	457ug/kg/8D-I (0.457mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING	New England Journal of Medicine. Vol. 342, Pg. 215, 2000. Link to PubMed