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CAS 4213-45-0 QUINACRINE MUSTARD DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 4213-45-0

QUINACRINE MUSTARD DIHYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250623 1mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4213-45-0
  • Purity/Analytical Methods: >99.0%
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4213-45-0 / 1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine;dihydrochloride

Standard CAS: 4213-45-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4213-45-0
Multi CAS
Yes
Molecular Formula
C23H30CL5N3O
Molecular Weight
541.800000
Exact Mass
541.080201
InChI
InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H
InChIKey
JETDZFFCRPFPDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
14
Fraction Csp3
0.43
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
145.51
TPSA
37.39

LogP / Solubility

WLOGP
7.25
MLOGP
6.42
XLogP3
7.25
Consensus LogP
6.97
Log S (ESOL)
-7.37
Class (ESOL)
Insoluble
Log S (Ali)
-9.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.87

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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