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CAS 3454-96-4 Loxapine Related Compound A (20 mg) (3-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine) molecular structure lightbox
CAS RN: 3454-96-4

Loxapine Related Compound A (20 mg) (3-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250907 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3454-96-4
  • Purity/Analytical Methods: >99.0%
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3454-96-4 / 9-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

Standard CAS: 3454-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3454-96-4
Multi CAS
No
Molecular Formula
C18H18CLN3O
Molecular Weight
327.800000
Exact Mass
327.113840
InChI
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-7-6-13(19)12-17(14)23-16-5-3-2-4-15(16)20-18/h2-7,12H,8-11H2,1H3
InChIKey
IQCGOIPOXRVZHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
93.24
TPSA
28.07

LogP / Solubility

WLOGP
3.77
MLOGP
3.33
XLogP3
3.1
Consensus LogP
3.4
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

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

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