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CAS 220696-58-2 2-FLUORO-6-CHLORO-9-(1-METHYLETHYL)-9H-PURINE(WX130403) molecular structure lightbox
CAS RN: 220696-58-2

2-FLUORO-6-CHLORO-9-(1-METHYLETHYL)-9H-PURINE(WX130403)

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250516 100mg In stock Shanghai Inquiry
Batchno.20260430 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260621 1g In stock Shanghai Inquiry
Batchno.20260221 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS220696-58-2
  • Purity/Analytical Methods: >99.0%
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220696-58-2 / 6-chloro-2-fluoro-9-propan-2-ylpurine

Standard CAS: 220696-58-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220696-58-2
Multi CAS
No
Molecular Formula
C8H8ClFN4
Molecular Weight
214.630000
Exact Mass
214.042152
SMILES
CC(C)N1C=NC2=C1N=C(N=C2Cl)F
InChI
InChI=1S/C8H8ClFN4/c1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14/h3-4H,1-2H3
InChIKey
AISKFDFVSSENFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
50.68
TPSA
43.6

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2.1
Consensus LogP
2.08
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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