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CAS 53186-45-1 4-(4-AMINOBUTYL)AMINO-7-CHLOROQUINOLINE molecular structure lightbox
CAS RN: 53186-45-1

4-(4-AMINOBUTYL)AMINO-7-CHLOROQUINOLINE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS53186-45-1
  • Purity/Analytical Methods: >99.0%
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53186-45-1 / N'-(7-chloroquinolin-4-yl)butane-1,4-diamine

Standard CAS: 53186-45-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53186-45-1
Multi CAS
Yes
Molecular Formula
C13H16CLN3
Molecular Weight
249.740000
Exact Mass
249.103275
InChI
InChI=1S/C13H16ClN3/c14-10-3-4-11-12(16-7-2-1-6-15)5-8-17-13(11)9-10/h3-5,8-9H,1-2,6-7,15H2,(H,16,17)
InChIKey
FIVQKRXTOFYZCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.53
TPSA
50.94

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
2.7
Consensus LogP
2.81
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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