CAS RN: 1849313-91-2
2-Methyl-2-(pyrimidin-2-yl)propanenitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250301 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1849313-91-2
- Purity/Analytical Methods: >99.0%
1849313-91-2 / 2-methyl-2-pyrimidin-2-ylpropanenitrile
Basic Information
CAS
1849313-91-2
Multi CAS
No
Molecular Formula
C8H9N3
Molecular Weight
147.180000
Exact Mass
147.079647
SMILES
CC(C)(C#N)C1=NC=CC=N1
InChI
InChI=1S/C8H9N3/c1-8(2,6-9)7-10-4-3-5-11-7/h3-5H,1-2H3
InChIKey
PLZCBGHQYSALLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.67
TPSA
49.57
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
0.8
Consensus LogP
1.07
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)
-2.71
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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