CAS RN: 55474-40-3
2-(4-chlorophenyl)-3-oxovaleronitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250601 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS55474-40-3
- Purity/Analytical Methods: >99.0%
55474-40-3 / 2-(4-chlorophenyl)-3-oxopentanenitrile
Basic Information
CAS
55474-40-3
Multi CAS
No
Molecular Formula
C11H10CLNO
Molecular Weight
207.650000
Exact Mass
207.045092
InChI
InChI=1S/C11H10ClNO/c1-2-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-6,10H,2H2,1H3
InChIKey
NKRGJBDEEGULAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
55.1
TPSA
40.86
LogP / Solubility
WLOGP
2.93
MLOGP
2.58
XLogP3
2.6
Consensus LogP
2.7
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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