CAS RN: 191725-82-3
Ethanone, 1-(4-methoxy-3-pyridinyl)- (9CI)
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-089780
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 |
191725-82-3 / 1-(4-methoxy-3-pyridinyl)ethanone
Basic Information
CAS
191725-82-3
Multi CAS
No
Molecular Formula
C8H9NO2
Molecular Weight
151.160000
Exact Mass
151.063329
SMILES
CC(=O)C1=C(C=CN=C1)OC
InChI
InChI=1S/C8H9NO2/c1-6(10)7-5-9-4-3-8(7)11-2/h3-5H,1-2H3
InChIKey
NTAMQFNLCLRRDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.79
TPSA
39.19
LogP / Solubility
WLOGP
1.29
MLOGP
1.13
XLogP3
0.5
Consensus LogP
0.97
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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