CAS RN: 913828-75-8
4-ethynylthiophene-2-carbaldehyde
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.20260605 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS913828-75-8
- Purity/Analytical Methods: >99.0%
913828-75-8 / 4-ethynylthiophene-2-carbaldehyde
Basic Information
CAS
913828-75-8
Multi CAS
No
Molecular Formula
C7H4OS
Molecular Weight
136.170000
Exact Mass
135.998286
InChI
InChI=1S/C7H4OS/c1-2-6-3-7(4-8)9-5-6/h1,3-5H
InChIKey
KLJYDZXBWYSFCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.64
TPSA
17.07
LogP / Solubility
WLOGP
1.54
MLOGP
1.35
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
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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