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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1256792-12-7 / 5-methoxy-3-methylpyridine-2-carbonitrile
Basic Information
CAS
1256792-12-7
Multi CAS
No
Molecular Formula
C8H8N2O
Molecular Weight
148.160000
Exact Mass
148.063663
SMILES
CC1=CC(=CN=C1C#N)OC
InChI
InChI=1S/C8H8N2O/c1-6-3-7(11-2)5-10-8(6)4-9/h3,5H,1-2H3
InChIKey
DZMOOZGVHAPCHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.24
TPSA
45.91
LogP / Solubility
WLOGP
1.27
MLOGP
1.11
XLogP3
1.2
Consensus LogP
1.19
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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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