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CAS 2250025-93-3 8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine dihydrochloride molecular structure lightbox
CAS RN: 2250025-93-3

8-Chloro-11-(4-methyl-4-oxido-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine dihydrochloride

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6 package records5 with current stock2 grade groups
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Batchno.20250124 100mg In stock Inquiry
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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251010 5mg / 10mg / 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2250025-93-3
  • Purity/Analytical Methods: >99.0%
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2250025-93-3 / 3-chloro-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine;dihydrochloride

Standard CAS: 2250025-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2250025-93-3
Multi CAS
No
Molecular Formula
C18H21Cl3N4O
Molecular Weight
415.700000
Exact Mass
414.078094
SMILES
C[N+]1(CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)[O-].Cl.Cl
InChI
InChI=1S/C18H19ClN4O.2ClH/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18;;/h2-7,12,20H,8-11H2,1H3;2*1H
InChIKey
MBRGKRXDVKTUPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
112.73
TPSA
50.69

LogP / Solubility

WLOGP
4.58
MLOGP
4.06
XLogP3
4.58
Consensus LogP
4.41
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.16
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
Yes
Log Kp (skin permeation)
-2.01

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
3

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