CAS RN: 166672-22-6
5-(benzyloxy)pyrimidine-2-carbonitrile
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.20250525 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS166672-22-6
- Purity/Analytical Methods: >99.0%
166672-22-6 / 5-phenylmethoxypyrimidine-2-carbonitrile
Basic Information
CAS
166672-22-6
Multi CAS
No
Molecular Formula
C12H9N3O
Molecular Weight
211.220000
Exact Mass
211.074562
SMILES
C1=CC=C(C=C1)COC2=CN=C(N=C2)C#N
InChI
InChI=1S/C12H9N3O/c13-6-12-14-7-11(8-15-12)16-9-10-4-2-1-3-5-10/h1-5,7-8H,9H2
InChIKey
IGWUAUDJTKKCAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
57.52
TPSA
58.8
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
1.7
Consensus LogP
1.78
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
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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