CAS RN: 125418-96-4
2-(4-chloro-2-formylphenoxy)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.20260102 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS125418-96-4
- Purity/Analytical Methods: >99.0%
125418-96-4 / 2-(4-chloro-2-formylphenoxy)acetonitrile
Basic Information
CAS
125418-96-4
Multi CAS
No
Molecular Formula
C9H6ClNO2
Molecular Weight
195.600000
Exact Mass
195.008706
SMILES
C1=CC(=C(C=C1Cl)C=O)OCC#N
InChI
InChI=1S/C9H6ClNO2/c10-8-1-2-9(13-4-3-11)7(5-8)6-12/h1-2,5-6H,4H2
InChIKey
PWSUNQQOAPKBKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.95
TPSA
50.09
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
1.8
Consensus LogP
1.89
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately 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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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