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CAS 3545-67-3 N4-(7-chloro-4-quinolyl)-N1,N1-diethylpentane-1,4-diamine dihydrochloride molecular structure lightbox
CAS RN: 3545-67-3

N4-(7-chloro-4-quinolyl)-N1,N1-diethylpentane-1,4-diamine dihydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250322 25mg / 100mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3545-67-3
  • Purity/Analytical Methods: >99.0%
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3545-67-3 / 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride

Standard CAS: 3545-67-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3545-67-3
Multi CAS
Yes
Molecular Formula
C18H28CL3N3
Molecular Weight
392.800000
Exact Mass
391.134881
InChI
InChI=1S/C18H26ClN3.2ClH/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;;/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*1H
InChIKey
PCFGECQRSMVKCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
111.36
TPSA
28.16

LogP / Solubility

WLOGP
5.65
MLOGP
5
XLogP3
5.65
Consensus LogP
5.43
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.1

Drug-likeness / Medicinal Chemistry

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

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