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17659-49-3

17659-49-3 structural image
Product Name: Anisodamine
Formula: C17H23NO4
Synonyms: α-(Hydroxymethyl)-benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester;6β-Hydroxyhyoscyamine;6-Hydroxyhyoscyamine
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CHEMICAL AND PHYSICAL PROPERTIES

Collision Cross Section 170.9 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated]
Kovats Retention Index 2484.2 2332

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H227:Flammable liquids
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.
P370+P378:In case of fire: Use … for extinction.
P403+P235:Store in a well-ventilated place. Keep cool.

COMPUTED DESCRIPTORS

Molecular Weight 305.4 g/mol
XLogP3 0.9
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 5
Exact Mass 305.16270821 g/mol
Monoisotopic Mass 305.16270821 g/mol
Topological Polar Surface Area 70 Ų
Heavy Atom Count 22
Formal Charge 0
Complexity 396
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 5
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate is a natural product found in Hyoscyamus niger with data available.