![CAS 329187-59-9 BENZONITRILE, 4-[(4,6-DICHLORO-2-PYRIMIDINYL)AMINO]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/329187-59-9.gif)
CAS RN: 329187-59-9
BENZONITRILE, 4-[(4,6-DICHLORO-2-PYRIMIDINYL)AMINO]-
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.20250116 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS329187-59-9
- Purity/Analytical Methods: >99.0%
329187-59-9 / 4-[(4,6-dichloropyrimidin-2-yl)amino]benzonitrile
Basic Information
CAS
329187-59-9
Multi CAS
No
Molecular Formula
C11H6CL2N4
Molecular Weight
265.090000
Exact Mass
263.996952
InChI
InChI=1S/C11H6Cl2N4/c12-9-5-10(13)17-11(16-9)15-8-3-1-7(6-14)2-4-8/h1-5H,(H,15,16,17)
InChIKey
MPEUVAXCNNGXQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.49
TPSA
61.6
LogP / Solubility
WLOGP
3.4
MLOGP
3
XLogP3
3.7
Consensus LogP
3.37
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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