CAS RN: 127773-86-8
5,5′-Di(pyridin-4-yl)-2,2′-bithiophene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250512 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LIND914178
127773-86-8 / 4-[5-(5-pyridin-4-ylthiophen-2-yl)thiophen-2-yl]pyridine
Basic Information
CAS
127773-86-8
Multi CAS
No
Molecular Formula
C18H12N2S2
Molecular Weight
320.400000
Exact Mass
320.044191
SMILES
C1=CN=CC=C1C2=CC=C(S2)C3=CC=C(S3)C4=CC=NC=C4
InChI
InChI=1S/C18H12N2S2/c1-3-17(21-15(1)13-5-9-19-10-6-13)18-4-2-16(22-18)14-7-11-20-12-8-14/h1-12H
InChIKey
NQEJMPCAZVUWND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
94.09
TPSA
25.78
LogP / Solubility
WLOGP
5.6
MLOGP
4.94
XLogP3
4.2
Consensus LogP
4.91
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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