CAS RN: 204078-26-2
4-(IsopropylaMino)benzonitrile
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.20251013 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: SSC-096020
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
204078-26-2 / 4-(propan-2-ylamino)benzonitrile
Basic Information
CAS
204078-26-2
Multi CAS
No
Molecular Formula
C10H12N2
Molecular Weight
160.220000
Exact Mass
160.100048
SMILES
CC(C)NC1=CC=C(C=C1)C#N
InChI
InChI=1S/C10H12N2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8,12H,1-2H3
InChIKey
DFJUAQRBUUGSNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.92
TPSA
35.82
LogP / Solubility
WLOGP
2.38
MLOGP
2.09
XLogP3
2.4
Consensus LogP
2.29
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
