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CAS 101155-08-2 6-Chloro-9-(2-Fluorobenzyl)-9H-Purine molecular structure lightbox
CAS RN: 101155-08-2

6-Chloro-9-(2-Fluorobenzyl)-9H-Purine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS101155-08-2
  • Purity/Analytical Methods: >99.0%
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101155-08-2 / 6-chloro-9-[(2-fluorophenyl)methyl]purine

6-chloro-9-(2-fluorobenzyl)-9H-purine | 6-chloro-9-[(2-fluorophenyl)methyl]purine | MFCD25954159

Standard CAS: 101155-08-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101155-08-2
Multi CAS
No
Molecular Formula
C12H8ClFN4
Molecular Weight
262.670000
Exact Mass
262.042152
SMILES
C1=CC=C(C(=C1)CN2C=NC3=C2N=CN=C3Cl)F
InChI
InChI=1S/C12H8ClFN4/c13-11-10-12(16-6-15-11)18(7-17-10)5-8-3-1-2-4-9(8)14/h1-4,6-7H,5H2
InChIKey
FRMMUDTXVATRLZ-UHFFFAOYSA-N
Synonyms
6-chloro-9-(2-fluorobenzyl)-9H-purine 6-chloro-9-[(2-fluorophenyl)methyl]purine MFCD25954159 6-chloro-9-[(2-fluorophenyl)methyl]-9H-purine 9H-Purine, 6-chloro-9-[(2-fluorophenyl)methyl]-

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
65.84
TPSA
43.6

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
3.1
Consensus LogP
2.71
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.43

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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