CAS RN: 721959-71-3
2-(benzyloxy)-4,6-dimethylpyridine-3-carbaldehyde
- Product code: SSC-181743
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 | Hong Kong | Inquiry |
721959-71-3 / 4,6-dimethyl-2-phenylmethoxypyridine-3-carbaldehyde
Basic Information
CAS
721959-71-3
Multi CAS
No
Molecular Formula
C15H15NO2
Molecular Weight
241.280000
Exact Mass
241.110279
InChI
InChI=1S/C15H15NO2/c1-11-8-12(2)16-15(14(11)9-17)18-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3
InChIKey
HCWKSBWUTSLRDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
69.87
TPSA
39.19
LogP / Solubility
WLOGP
3.09
MLOGP
2.72
XLogP3
2.9
Consensus LogP
2.9
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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