CAS RN: 130278-40-9
2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetonitrile
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.20251207 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS130278-40-9
- Purity/Analytical Methods: >99.0%
130278-40-9 / 2-(2,4-dioxopyrimidin-1-yl)acetonitrile
Basic Information
CAS
130278-40-9
Multi CAS
No
Molecular Formula
C6H5N3O2
Molecular Weight
151.120000
Exact Mass
151.038176
SMILES
C1=CN(C(=O)NC1=O)CC#N
InChI
InChI=1S/C6H5N3O2/c7-2-4-9-3-1-5(10)8-6(9)11/h1,3H,4H2,(H,8,10,11)
InChIKey
ASAMHTVOONHKPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
36.94
TPSA
78.65
LogP / Solubility
WLOGP
-0.94
MLOGP
-0.83
XLogP3
-1
Consensus LogP
-0.92
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.12
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.02
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.31
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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