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CAS 111974-72-2 Quetiapine Hemifumarate molecular structure lightbox
CAS RN: 111974-72-2

Quetiapine Hemifumarate

  • Product code: SSC-012439
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111974-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥98% 0 Out of Stock Shenzhen Inquiry

111974-72-2 / bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioic acid

Quetiapine fumarate | Quetiapine hemifumarate | Seroquel XR

Standard CAS: 111974-72-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111974-72-2
Multi CAS
Yes
Molecular Formula
C46H54N6O8S2
Molecular Weight
883.100000
Exact Mass
882.344455
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
InChI
InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKey
ZTHJULTYCAQOIJ-WXXKFALUSA-N
Synonyms
Quetiapine fumarate Quetiapine hemifumarate Seroquel XR ICI-204636 Utapine

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
12
H-bond acceptors
14
H-bond donors
4
Molar refractivity
242.66
TPSA
171.2

LogP / Solubility

WLOGP
5.42
MLOGP
4.85
XLogP3
5.42
Consensus LogP
5.23
Log S (ESOL)
-8.23
Class (ESOL)
Insoluble
Log S (Ali)
-10.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard Corrosive
Signal
Warning Danger
GHS Hazard Statements
H302 (78.6%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (11.2%): Harmful in contact with skin [Warning Acute toxicity, dermal] H319 (31.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (11.2%): Harmful if inhaled [Warning Acute toxicity, inhalation] H361 (16.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P337+P317, P362+P364, P391, P405, and P501 P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P330, P337+P317, P391, P403+P233, P405, and P501

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