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CAS RN: 1415559-62-4
8-ethynylisoquinoline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260109 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1415559-62-4
- Purity/Analytical Methods: >99.0%
1415559-62-4 / 8-ethynylisoquinoline
Basic Information
CAS
1415559-62-4
Multi CAS
No
Molecular Formula
C11H7N
Molecular Weight
153.180000
Exact Mass
153.057849
SMILES
C#CC1=CC=CC2=C1C=NC=C2
InChI
InChI=1S/C11H7N/c1-2-9-4-3-5-10-6-7-12-8-11(9)10/h1,3-8H
InChIKey
NGIQMXUSPAOTRN-UHFFFAOYSA-N
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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