CAS RN: 1256633-31-4
2-Methyl-2-(5-nitropyridin-2-yl)propanenitrile
- Product code: SSC-030583
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1256633-31-4 / 2-methyl-2-(5-nitro-2-pyridinyl)propanenitrile
Basic Information
CAS
1256633-31-4
Multi CAS
No
Molecular Formula
C9H9N3O2
Molecular Weight
191.190000
Exact Mass
191.069477
SMILES
CC(C)(C#N)C1=NC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O2/c1-9(2,6-10)8-4-3-7(5-11-8)12(13)14/h3-5H,1-2H3
InChIKey
WGTZNLRJXIIZEB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.53
TPSA
79.82
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.2
Consensus LogP
1.52
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
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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