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CAS 39086-68-5 1-(CHLOROACETYL)DECAHYDROQUINOLINE molecular structure lightbox
CAS RN: 39086-68-5

1-(CHLOROACETYL)DECAHYDROQUINOLINE

  • Product code: SSC-146685
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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: 0.25g
  • Available purity: ≥95%
  • 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 39086-68-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

39086-68-5 / 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloroethanone

Standard CAS: 39086-68-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39086-68-5
Multi CAS
No
Molecular Formula
C11H18CLNO
Molecular Weight
215.720000
Exact Mass
215.107692
InChI
InChI=1S/C11H18ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h9-10H,1-8H2
InChIKey
RDTNIAJMHHVOCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.41
TPSA
20.31

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.5
Consensus LogP
2.34
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

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
2.5

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