CAS RN: 26454-79-5
2-(2-OXO-2-(4-METHOXYPHENYL)ETHYL)MALONONITRILE
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.20260119 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS26454-79-5
- Purity/Analytical Methods: >99.0%
26454-79-5 / 2-[2-(4-methoxyphenyl)-2-oxoethyl]propanedinitrile
Basic Information
CAS
26454-79-5
Multi CAS
No
Molecular Formula
C12H10N2O2
Molecular Weight
214.220000
Exact Mass
214.074228
SMILES
COC1=CC=C(C=C1)C(=O)CC(C#N)C#N
InChI
InChI=1S/C12H10N2O2/c1-16-11-4-2-10(3-5-11)12(15)6-9(7-13)8-14/h2-5,9H,6H2,1H3
InChIKey
XJCORKKNFKREHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
56.66
TPSA
73.88
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
1.2
Consensus LogP
1.61
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.66
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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