![CAS 94-89-3 3-[(2-Chlorophenyl)amino]propanenitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/94-89-3.gif)
CAS RN: 94-89-3
3-[(2-Chlorophenyl)amino]propanenitrile
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.20250107 | 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS94-89-3
- Purity/Analytical Methods: >99.0%
94-89-3 / 3-(2-chloroanilino)propanenitrile
Basic Information
CAS
94-89-3
Multi CAS
Yes
Molecular Formula
C9H9CLN2
Molecular Weight
180.630000
Exact Mass
180.045426
InChI
InChI=1S/C9H9ClN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,7H2
InChIKey
WZAUNZSICROOPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.17
TPSA
35.82
LogP / Solubility
WLOGP
2.67
MLOGP
2.34
XLogP3
2.8
Consensus LogP
2.6
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately 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)
-1.93
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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- CAS RN: 95-09-0
- Product Code: starshine_CAS95-09-0
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