![CAS 2397623-38-8 Acetamide, 2-cyano-N-[4-methyl-2-(1-methylethyl)-3-pyridinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2397623-38-8.gif)
CAS RN: 2397623-38-8
Acetamide, 2-cyano-N-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-
- Product code: SSC-116958
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 | Beijing | Inquiry |
2397623-38-8 / 2-cyano-N-(4-methyl-2-propan-2-yl-3-pyridinyl)acetamide
Basic Information
CAS
2397623-38-8
Multi CAS
No
Molecular Formula
C12H15N3O
Molecular Weight
217.270000
Exact Mass
217.121512
SMILES
CC1=C(C(=NC=C1)C(C)C)NC(=O)CC#N
InChI
InChI=1S/C12H15N3O/c1-8(2)11-12(9(3)5-7-14-11)15-10(16)4-6-13/h5,7-8H,4H2,1-3H3,(H,15,16)
InChIKey
BDOUXHRKVHNJEX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.92
TPSA
65.78
LogP / Solubility
WLOGP
2.37
MLOGP
2.08
XLogP3
2
Consensus LogP
2.15
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly 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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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