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CAS 380844-49-5 7-(3-Chloropropoxy)-4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile molecular structure lightbox
CAS RN: 380844-49-5

7-(3-Chloropropoxy)-4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile

  • Product code: SSC-145598
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 380844-49-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

380844-49-5 / 7-(3-chloropropoxy)-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile

Standard CAS: 380844-49-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
380844-49-5
Multi CAS
No
Molecular Formula
C21H18CL3N3O3
Molecular Weight
466.700000
Exact Mass
465.041375
InChI
InChI=1S/C21H18Cl3N3O3/c1-28-18-9-17(14(23)7-15(18)24)27-21-12(10-25)11-26-16-8-20(30-5-3-4-22)19(29-2)6-13(16)21/h6-9,11H,3-5H2,1-2H3,(H,26,27)
InChIKey
GASHKCRNJZBFBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
120.14
TPSA
76.4

LogP / Solubility

WLOGP
6.18
MLOGP
5.47
XLogP3
6.1
Consensus LogP
5.92
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.78
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)
-1.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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