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Benzoylecgonine

Benzoylecgonine structure

CAS No:
519-09-5
Formula:
C16H19NO4
Chemical Name:
Benzoylecgonine
Synonyms:
8-Azabicyclo[3.2.1]octane-2-carboxylic acid,3-(benzoyloxy)-8-methyl-,(1R,2R,3S,5S)-;1αH,5αH-Tropane-2β-carboxylic acid,3β-hydroxy-,benzoate (ester);8-Azabicyclo[3.2.1]octane-2-carboxylic acid,3-(benzoyloxy)-8-methyl-,[1R-(exo,exo)]-;Ecgonine,benzoate;(1R,2R,3S,5S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;Benzoylecgonine;O-Benzoylecgonine;O-Benzoyl-(-)-ecgonine;(-)-Benzoylecgonine
Categories:
Analytical Chemistry > Standard

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Description

Crystalline Solid

Benzoylecgonine Basic Attributes

Molecular Weight：

289.33

Exact Mass：

289.33

EC Number：

208-263-5

DSSTox ID：

DTXSID7046758

Characteristics

PSA：

66.8

XLogP3：

1.71720

Density：

1.29 g/cm3

Melting Point：

195 °C

Boiling Point：

442.4ºC at 760 mmHg

Flash Point：

11 °C

Refractive Index：

1.599

Storage Conditions：

2-8°C

Safety Information

Packing level：

Hazard category：

6.1(a)

Transport codes：

UN 1230 3/PG 2

wgk germany：

hazard class code：

11-23/24/25-39/23/24/25-25

safety instructions：

16-36/37-45-7

Marks：

F,T

Precautionary statement(s)：

P210-P260-P280-P301 + P310-P311

Hazard Statements：

H225-H301 + H311 + H331-H370

Drug Information

MeSH Entry Terms：

benzoyl ecgonine

Benzoylecgonine Use and Manufacturing

A metabolite of Cocaine. Controlled substance

Computed Properties

Molecular Weight:289.33
XLogP3:-0.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:289.13140809
Monoisotopic Mass:289.13140809
Topological Polar Surface Area:66.8
Heavy Atom Count:21
Complexity:419
Undefined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes