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65576-45-6

65576-45-6 structural image
Product Name: Asenapine
Formula: C17H16ClNO
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CHEMICAL AND PHYSICAL PROPERTIES

Color/Form White to off-white powder
Other Experimental Properties Crystals, mp 141-145 °C; uv max (ethanol): 270 nm (e 1900). Solubility at 21 °C (g/L): water 3, ethanol 30, methanol 250, acetone 125, ethyl acetate 10, dichloromethane 250, hexane <1. pH at 20 °C (0.1% solution in water): 4.56. pH at 23 °C (saturated solution 5.8 g/L): 4.43. pKa1 <3; pKa2 = 7.52, pKa3 = 8.51 /Asenapine maleate/

COMPUTED DESCRIPTORS

Molecular Weight 285.8 g/mol
XLogP3 3.8
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 0
Exact Mass 285.0920418 g/mol
Monoisotopic Mass 285.0920418 g/mol
Topological Polar Surface Area 12.5 Ų
Heavy Atom Count 20
Formal Charge 0
Complexity 363
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

(R,R)-asenapine is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine.

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