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CAS 26615-21-4 ZOTEPINE molecular structure lightbox
CAS RN: 26615-21-4

ZOTEPINE

  • Product code: SSC-124668
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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: 0.1g
  • 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 26615-21-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

26615-21-4 / 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine

Standard CAS: 26615-21-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
26615-21-4
Multi CAS
No
Molecular Formula
C18H18ClNOS
Molecular Weight
331.900000
Exact Mass
331.079763
SMILES
CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
InChIKey
HDOZVRUNCMBHFH-UHFFFAOYSA-N

Physical Properties

Melting Point
90ºC
Boiling Point
478.4ºC

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
94.39
TPSA
12.47

LogP / Solubility

WLOGP
4.88
MLOGP
4.31
XLogP3
4.8
Consensus LogP
4.66
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble

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
No
Log Kp (skin permeation)
-1.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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