CAS RN: 1203579-37-6
5-ethynylisoquinoline
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-021228
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
1203579-37-6 / 5-ethynylisoquinoline
5-Ethynylisoquinoline | (Isoquinolin-5-yl)acetylene | MFCD07644619
Basic Information
CAS
1203579-37-6
Multi CAS
No
Molecular Formula
C11H7N
Molecular Weight
153.180000
Exact Mass
153.057849
SMILES
C#CC1=CC=CC2=C1C=CN=C2
InChI
InChI=1S/C11H7N/c1-2-9-4-3-5-10-8-12-7-6-11(9)10/h1,3-8H
InChIKey
YBMNMHGMBRLEPL-UHFFFAOYSA-N
Synonyms
5-Ethynylisoquinoline
(Isoquinolin-5-yl)acetylene
MFCD07644619
SCHEMBL21917157
DTXSID80680920
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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