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

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CAS RN: 111974-74-4

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

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7 package records7 with current stock2 grade groups

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Batch No.	Package	Availability	Warehouse	Inquiry
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.	Package	Availability	Warehouse	Inquiry
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

Aromatic heavy atom count

Fraction Csp3

0.24

Rotatable bonds

H-bond acceptors

H-bond donors

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

P-gp substrate

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

Synthetic Accessibility

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