CAS RN: 212141-54-3
Vatalanib base
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.20250703 | 1mg / 5mg / 25mg / 100mg / 250mg | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS212141-54-3
- Purity/Analytical Methods: >99.0%
212141-54-3 / N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
Basic Information
CAS
212141-54-3
Multi CAS
No
Molecular Formula
C20H15ClN4
Molecular Weight
346.800000
Exact Mass
346.098524
SMILES
C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4
InChI
InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
InChIKey
YCOYDOIWSSHVCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
101.32
TPSA
50.7
LogP / Solubility
WLOGP
5.01
MLOGP
4.43
XLogP3
4.5
Consensus LogP
4.65
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.55
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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