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7-Hydroxyquetiapine

7-Hydroxyquetiapine structure

CAS No:
139079-39-3
Formula:
C21H25N3O3S
Chemical Name:
7-Hydroxyquetiapine
Synonyms:
Dibenzo[b,f][1,4]thiazepin-7-ol,11-[4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]-;11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepin-7-ol;ICI 214227;7-Hydroxyquetiapine
Categories:
Analytical Chemistry > Standard

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Description

7-HYDROXY QUETIAPINE is White Solid

7-Hydroxyquetiapine Basic Attributes

Molecular Weight：

399.51

Exact Mass：

399.51

UNII：

LO2PHD1746

DSSTox ID：

DTXSID10160886

Characteristics

PSA：

93.8

XLogP3：

1.87300

Density：

1.33±0.1 g/cm3(Predicted)

Melting Point：

219-221 °C

Boiling Point：

612.4±65.0 °C(Predicted)

Flash Point：

9℃

Refractive Index：

1.666

Storage Conditions：

-20°C Freezer

Vapor Pressure：

7.5E-16mmHg at 25°C

Safety Information

Transport codes：

UN1230 - class 3 - PG 2 - Methanol, solution

wgk germany：

hazard class code：

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

safety instructions：

16-36/37-45

Marks：

F,T

Precautionary statement(s)：

P210-P260-P280-P301 + P310-P311

Hazard Statements：

H225-H301 + H311 + H331-H370

Drug Information

Metabolism/Metabolites：

7-Hydroxy Quetiapine is a known human metabolite of quetiapine.

MeSH Entry Terms：

2-(2-(7-hydroxy-4-dibenzo(b,f)(1,4)thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol

7-Hydroxyquetiapine Use and Manufacturing

A metabolite of Quetiapine, a Benzothiazepine with mixed serotonin and dopamine receptor antagonistic properties used as an antipsychotic

Computed Properties

Molecular Weight:399.5
XLogP3:1.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:399.16166284
Monoisotopic Mass:399.16166284
Topological Polar Surface Area:93.8
Heavy Atom Count:28
Complexity:527
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes