CAS RN: 5834-16-2
3-Methylthiophene-2-carboxaldehyde
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: SSC-166580
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: 25g
- Available purity: tech. 90%
- 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 |
|---|---|---|---|---|
| 25g | tech. 90% | 0 Out of Stock | Hong Kong | Inquiry |
5834-16-2 / 3-methylthiophene-2-carbaldehyde
Basic Information
CAS
5834-16-2
Multi CAS
Yes
Molecular Formula
C6H6OS
Molecular Weight
126.180000
Exact Mass
126.013936
InChI
InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3
InChIKey
BSQKBHXYEKVKMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
34.44
TPSA
17.07
LogP / Solubility
WLOGP
1.87
MLOGP
1.64
XLogP3
1.8
Consensus LogP
1.77
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately 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)
-2.16
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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- Product Code: ICTM2448
- Purity/Analytical method: >98.0%(GC)
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