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138112-76-2

138112-76-2 structural image
Product Name: Agomelatine
Formula: C15H17NO2
Synonyms: N-[2-(7-Methoxy-1-naphthalenyl)ethyl]-acetamide;S-20098
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Solubility ~0.5 mg/ml in 1:1 EtOH:PBS (pH 7.2); ~30 mg/ml in EtOH, DMF & DMSO
Collision Cross Section 156.3 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Environment
GHS09
GHS Hazard Statements H400:Hazardous to the aquatic environment, acute hazard
Precautionary Statement Codes P273:Avoid release to the environment.

COMPUTED DESCRIPTORS

Molecular Weight 243.30 g/mol
XLogP3 2.7
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 4
Exact Mass 243.125928785 g/mol
Monoisotopic Mass 243.125928785 g/mol
Topological Polar Surface Area 38.3 Ų
Heavy Atom Count 18
Formal Charge 0
Complexity 280
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
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

Agomelatine is a member of acetamides.

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