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Optochin

Optochin structure

CAS No:
522-60-1
Formula:
C21H28N2O2
Chemical Name:
Optochin
Synonyms:
Cinchonan-9-ol,6′-ethoxy-10,11-dihydro-,(8α,9R)-;Hydrocupreine,O6′-ethyl-;Hydrocupreine,ethyl ether;Hydrocinchonidine,6′-ethoxy-;(8α,9R)-6′-Ethoxy-10,11-dihydrocinchonan-9-ol;Ethylhydrocupreine;Numoquin;Optochin;Optichin
Categories:
Analytical Chemistry > Standard

Description

ChEBI: A cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively.

Optochin is a cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a cinchona alkaloid and an aromatic ether. It derives from a cinchonan.

Optochin Basic Attributes

Molecular Weight：

340.46

Exact Mass：

340.46

EC Number：

208-333-5

UNII：

4W030VS2OG

HScode：

2933990090

Characteristics

PSA：

45.6

XLogP3：

3.72520

Density：

1.18g/cm3

Melting Point：

123-128 °C

Boiling Point：

508.7ºC at 760mmHg

Flash Point：

261.5ºC

Refractive Index：

1.618

Storage Conditions：

2-8°C

Specific rotation：

D25 -136.2° (alcohol)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

RTECS Number：

MW5950000

Marks：

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

Drug Information

MeSH Entry Terms：

ethylhydrocupreine

Computed Properties

Molecular Weight:340.5
XLogP3:3.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:340.215078140
Monoisotopic Mass:340.215078140
Topological Polar Surface Area:45.6
Heavy Atom Count:25
Complexity:446
Defined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes