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CAS 1185247-12-4 Quetiapine-D8 hemifumarate molecular structure lightbox
CAS RN: 1185247-12-4

Quetiapine-D8 hemifumarate

  • Product code: SSC-018339
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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: 0.001g
  • Available purity: ≥95%
  • 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 1185247-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.001g ≥95% 0 Out of Stock Shanghai Inquiry

1185247-12-4 / 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethoxy]ethanol;(E)-but-2-enedioic acid

2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol-d8 (2E)-2-Butenedioate

Standard CAS: 1185247-12-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1185247-12-4
Multi CAS
Yes
Molecular Formula
C25H29N3O6S
Molecular Weight
507.600000
Exact Mass
507.227921
SMILES
[2H]C1(C(N(C(C(N1CCOCCO)([2H])[2H])([2H])[2H])C2=NC3=CC=CC=C3SC4=CC=CC=C42)([2H])[2H])[2H].C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C21H25N3O2S.C4H4O4/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;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/i14D2,16D2;
InChIKey
VRHJBWUIWQOFLF-SQGQDMBVSA-N
Synonyms
2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol-d8 (2E)-2-Butenedioate

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
133.53
TPSA
122.9

LogP / Solubility

WLOGP
2.57
MLOGP
2.3
XLogP3
2.57
Consensus LogP
2.48
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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