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111974-69-7 structure

quetiapine

Iupac Name:2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
CAS No.:111974-69-7
EINECS(EC#): 601-143-7
Molecular Weight:383.50700
Molecular Formula:C21H25N3O2S (isomer)
1. Names and Identifiers
1.1 Synonyms

[14C]-Quetiapine 11-(4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl)-dibenzo[b,f][1,4]thiazepine 11-[4-[2-(2-Hydroxyethoxy)ethyl]piperazino]dibenzo[b,f][1,4]thiazepine 2-(2-(4-dibenzo[b,f][1,4]thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-ethanol 2-[2-[4-[Dibenzo[b,f][1,4]thiazepin-11-yl]piperazin-1-yl]ethoxy]ethanol Co-Quetiapine Dibenzo[b,f][1,4]thiazepine, ethanol deriv. QUETIAPIN quetiapina Quetiapine [INN:BAN] QUETIAPINE-D4 FUMARATE quetiapinum Seroquel UNII-BGL0JSY5SI

1.2 Inchi
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
1.3 InChkey
URKOMYMAXPYINW-UHFFFAOYSA-N
1.4 Canonical Smiles
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
1.5 Isomers Smiles
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=
CC=C3SC4=CC=CC=C42.C(=C/C(=O)O)\C(=O)O
2. 3D Conformer
3. Properties
3.1 Appearance
white to off-white crystalline powder
3.2 Density
1.27 g/cm3
3.3 Melting Point
172 - 174ºC
3.4 Boiling Point
556.5ºC at 760 mmHg
3.5 Vapour
3.22E-13mmHg at 25°C
3.6 Flash Point
290.4ºC
3.7 Solubility
Soluble Appearance:white to off-white crystalline powder
Transport Information:HAZARD
Hazard Symbols:UN NO.
3.8 Color/Form
Solid
3.9 HS Code
2934999090
4. Safety and Handling
4.1 Hazard Codes
T; F
4.2 HazardClass
3
4.2 Transport
HAZARD
4.3 Formulations/Preparations
/Oral formulations/: Tablets, film-coated, 25 mg, 100 mg, 200 mg, 300 mg (of quetiapine) Seroquel with povidone, (AstraZeneca)
Trade name: Seroquel
4.4 Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl quetiapine fumarate, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Quetiapine fumarate/
4.5 Octanol/Water Partition Coefficient
log Kow = 2.29
4.6 Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

H335 May cause respiratory irritation

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum
7. Computational chemical data
  • Molecular Weight:383.50700g/mol
  • Molecular Formula:C21H25N3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:383.167
  • Monoisotopic Mass:383.167
  • Complexity:496
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:73.6A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABAAAAAABQAAAHgQACAAADAjh2AYxwYMABgig AiZiZACCAAEgChAJiBwoZJgLcKKgmZGXIAhggAC7yAcQgAAOAAAAAAAEAQAAAAAAAAgCAAAAAAAA AA==
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