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CAS 52986-74-0 Isoquinoline, 6-ethoxy- (9CI) molecular structure lightbox
CAS RN: 52986-74-0

Isoquinoline, 6-ethoxy- (9CI)

  • Product code: SSC-160145
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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: 1g
  • 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 52986-74-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

52986-74-0 / 6-ethoxyisoquinoline

Standard CAS: 52986-74-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52986-74-0
Multi CAS
No
Molecular Formula
C11H11NO
Molecular Weight
173.210000
Exact Mass
173.084064
InChI
InChI=1S/C11H11NO/c1-2-13-11-4-3-10-8-12-6-5-9(10)7-11/h3-8H,2H2,1H3
InChIKey
IGGGWGBPSWUADK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.91
TPSA
22.12

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

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

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