CAS RN: 130371-64-1
3-Isoxazolepropanenitrile,5-methyl–bta–oxo-(9CI)
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.20250416 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS130371-64-1
- Purity/Analytical Methods: >99.0%
130371-64-1 / 3-(5-methyl-1,2-oxazol-3-yl)-3-oxopropanenitrile
Basic Information
CAS
130371-64-1
Multi CAS
No
Molecular Formula
C7H6N2O2
Molecular Weight
150.130000
Exact Mass
150.042927
SMILES
CC1=CC(=NO1)C(=O)CC#N
InChI
InChI=1S/C7H6N2O2/c1-5-4-6(9-11-5)7(10)2-3-8/h4H,2H2,1H3
InChIKey
NVLHXSSBZDYPCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
35.8
TPSA
66.89
LogP / Solubility
WLOGP
1.08
MLOGP
0.94
XLogP3
0.7
Consensus LogP
0.91
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-2.87
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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