![CAS 27618-25-3 3-[(3-Methylphenyl)amino]propanenitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/27618-25-3.gif)
CAS RN: 27618-25-3
3-[(3-Methylphenyl)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.20250613 | 1g / 5g / 50g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS27618-25-3
- Purity/Analytical Methods: >99.0%
27618-25-3 / 3-(3-methylanilino)propanenitrile
Basic Information
CAS
27618-25-3
Multi CAS
Yes
Molecular Formula
C10H12N2
Molecular Weight
160.220000
Exact Mass
160.100048
InChI
InChI=1S/C10H12N2/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8,12H,3,7H2,1H3
InChIKey
VUUHXRVVDUAGOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.9
TPSA
35.82
LogP / Solubility
WLOGP
2.32
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.29
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.05
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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