CAS RN: 149817-61-8
4′-(4-ethynylphenyl)-2,2′:6′,2”-terpyridine
- Product code: SSC-059750
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 | Beijing | Inquiry |
149817-61-8 / 4-(4-ethynylphenyl)-2,6-dipyridin-2-ylpyridine
Basic Information
CAS
149817-61-8
Multi CAS
No
Molecular Formula
C23H15N3
Molecular Weight
333.400000
Exact Mass
333.126597
SMILES
C#CC1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC=CC=N3)C4=CC=CC=N4
InChI
InChI=1S/C23H15N3/c1-2-17-9-11-18(12-10-17)19-15-22(20-7-3-5-13-24-20)26-23(16-19)21-8-4-6-14-25-21/h1,3-16H
InChIKey
JXMWREDYBWLMNY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
24
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
104.07
TPSA
38.67
LogP / Solubility
WLOGP
4.85
MLOGP
4.29
XLogP3
4
Consensus LogP
4.38
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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- CAS RN: 149-29-1
- Product Code: starshine_CAS149-29-1
- Purity/Analytical method: >99.0%
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