CAS RN: 149805-95-8
3-Pyridinecarboxaldehyde, 6-(methylthio)- (9CI)
- Product code: SSC-059740
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 | Shenzhen | Inquiry |
149805-95-8 / 6-methylsulfanylpyridine-3-carbaldehyde
Basic Information
CAS
149805-95-8
Multi CAS
No
Molecular Formula
C7H7NOS
Molecular Weight
153.200000
Exact Mass
153.024835
SMILES
CSC1=NC=C(C=C1)C=O
InChI
InChI=1S/C7H7NOS/c1-10-7-3-2-6(5-9)4-8-7/h2-5H,1H3
InChIKey
IIWPRELLGLCAGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
41.41
TPSA
29.96
LogP / Solubility
WLOGP
1.62
MLOGP
1.42
XLogP3
1.2
Consensus LogP
1.41
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
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)
-2.51
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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