CAS RN: 69316-10-5
3-(5-CHLORO-2-METHOXY-PHENYL)-3-OXO-PROPIONITRILE
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.20260517 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS69316-10-5
- Purity/Analytical Methods: >99.0%
69316-10-5 / 3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
Basic Information
CAS
69316-10-5
Multi CAS
No
Molecular Formula
C10H8CLNO2
Molecular Weight
209.630000
Exact Mass
209.024356
InChI
InChI=1S/C10H8ClNO2/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6H,4H2,1H3
InChIKey
WMQXIOXLDHJGBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.56
TPSA
50.09
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.1
Consensus LogP
2.23
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.26
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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