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CAS 56025-88-8 7-benzyl-2-chloro-3H-purin-6-one molecular structure lightbox
CAS RN: 56025-88-8

7-benzyl-2-chloro-3H-purin-6-one

  • Product code: SSC-164000
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 56025-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

56025-88-8 / 7-benzyl-2-chloro-1H-purin-6-one

Standard CAS: 56025-88-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56025-88-8
Multi CAS
Yes
Molecular Formula
C12H9CLN4O
Molecular Weight
260.680000
Exact Mass
260.046489
InChI
InChI=1S/C12H9ClN4O/c13-12-15-10-9(11(18)16-12)17(7-14-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,18)
InChIKey
WBBIEQUZXWSKAE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.7
TPSA
63.57

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
2.1
Consensus LogP
1.84
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

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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