CAS RN: 190654-78-5
9H-Purin-6-aMine, 2-chloro-N-(3-chlorophenyl)-9-(1-Methylethyl)-
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.20260523 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS190654-78-5
- Purity/Analytical Methods: >99.0%
190654-78-5 / 2-chloro-N-(3-chlorophenyl)-9-propan-2-ylpurin-6-amine
Basic Information
CAS
190654-78-5
Multi CAS
No
Molecular Formula
C14H13Cl2N5
Molecular Weight
322.200000
Exact Mass
321.054801
SMILES
CC(C)N1C=NC2=C(N=C(N=C21)Cl)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H13Cl2N5/c1-8(2)21-7-17-11-12(19-14(16)20-13(11)21)18-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,18,19,20)
InChIKey
ZHIMHIHAHRYXJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.45
TPSA
55.63
LogP / Solubility
WLOGP
4.46
MLOGP
3.94
XLogP3
4.2
Consensus LogP
4.2
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble
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)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS190655-16-4
- Purity/Analytical method: >99.0%
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