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CAS 39639-47-9 N-Benzyl-2-chloro-9H-purin-6-amine molecular structure lightbox
CAS RN: 39639-47-9

N-Benzyl-2-chloro-9H-purin-6-amine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-147346
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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 39639-47-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

39639-47-9 / N-benzyl-2-chloro-7H-purin-6-amine

Standard CAS: 39639-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39639-47-9
Multi CAS
No
Molecular Formula
C12H10CLN5
Molecular Weight
259.690000
Exact Mass
259.062473
InChI
InChI=1S/C12H10ClN5/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17,18)
InChIKey
IJKBYBPPNNHJSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.46
TPSA
66.49

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
2.9
Consensus LogP
2.61
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

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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