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CAS 1158755-29-3 7-Ethynylisoquinoline molecular structure lightbox
CAS RN: 1158755-29-3

7-Ethynylisoquinoline

  • Product code: SSC-015647
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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 1158755-29-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1158755-29-3 / 7-ethynylisoquinoline

7-Ethynylisoquinoline | Isoquinoline, 7-ethynyl- | SCHEMBL207497

Standard CAS: 1158755-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1158755-29-3
Multi CAS
No
Molecular Formula
C11H7N
Molecular Weight
153.180000
Exact Mass
153.057849
SMILES
C#CC1=CC2=C(C=C1)C=CN=C2
InChI
InChI=1S/C11H7N/c1-2-9-3-4-10-5-6-12-8-11(10)7-9/h1,3-8H
InChIKey
OYXQUTRYPRKHRX-UHFFFAOYSA-N
Synonyms
7-Ethynylisoquinoline Isoquinoline, 7-ethynyl- SCHEMBL207497 SCHEMBL208799 DTXSID20743720

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
49.68
TPSA
12.89

LogP / Solubility

WLOGP
2.22
MLOGP
1.94
XLogP3
2.3
Consensus LogP
2.15
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately 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)
-2.08

Drug-likeness / Medicinal Chemistry

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

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