![CAS 2582829-55-6 [2,2′-Bithiophene]-5-carboxaldehyde, 3′-octyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2582829-55-6.gif)
CAS RN: 2582829-55-6
[2,2′-Bithiophene]-5-carboxaldehyde, 3′-octyl-
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.20260403 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2582829-55-6
- Purity/Analytical Methods: >99.0%
2582829-55-6 / 5-(3-octylthiophen-2-yl)thiophene-2-carbaldehyde
Basic Information
CAS
2582829-55-6
Multi CAS
No
Molecular Formula
C17H22OS2
Molecular Weight
306.500000
Exact Mass
306.111208
SMILES
CCCCCCCCC1=C(SC=C1)C2=CC=C(S2)C=O
InChI
InChI=1S/C17H22OS2/c1-2-3-4-5-6-7-8-14-11-12-19-17(14)16-10-9-15(13-18)20-16/h9-13H,2-8H2,1H3
InChIKey
MOKAOFXGIZZJHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
90.1
TPSA
17.07
LogP / Solubility
WLOGP
6.19
MLOGP
5.46
XLogP3
6.8
Consensus LogP
6.15
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
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)
-0.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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