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CAS 111974-74-4 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride molecular structure lightbox
CAS RN: 111974-74-4

11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride

Product Availability

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250627 100g In stock Shanghai Inquiry
Batchno.20260208 10g In stock Shanghai Inquiry
Batchno.20250920 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250823 25g In stock Shanghai Inquiry
Batchno.20250930 500g In stock Shanghai Inquiry
Batchno.20250805 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250122 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
  • Product code: SSC-012440
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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: 25g
  • 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 111974-74-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

111974-74-4 / 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride

6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;hydrochloride | Norquetiapine hydrochloride | Quetiapine Impurity 1

Standard CAS: 111974-74-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111974-74-4
Multi CAS
Yes
Molecular Formula
C17H19Cl2N3S
Molecular Weight
368.300000
Exact Mass
367.067674
SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42.Cl.Cl
InChI
InChI=1S/C17H17N3S.2ClH/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;;/h1-8,18H,9-12H2;2*1H
InChIKey
PZQCQHZDUIIKFU-UHFFFAOYSA-N
Synonyms
6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;hydrochloride Norquetiapine hydrochloride Quetiapine Impurity 1 N-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine Dihydrochloride (1.0 mg/mL in Methanol) SCHEMBL1943859

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
102.14
TPSA
27.63

LogP / Solubility

WLOGP
3.98
MLOGP
3.52
XLogP3
3.98
Consensus LogP
3.83
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (62.5%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (37.5%): Harmful in contact with skin [Warning Acute toxicity, dermal] H316 (12.5%): Causes mild skin irritation [Warning Skin corrosion/irritation] H320 (12.5%): Causes eye irritation [Warning Serious eye damage/eye irritation] H332 (37.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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