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CAS 2879-15-4 8-Benzyltheophylline molecular structure lightbox
CAS RN: 2879-15-4

8-Benzyltheophylline

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250415 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-130486
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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: 5g
  • 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 2879-15-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2879-15-4 / 8-benzyl-1,3-dimethyl-7H-purine-2,6-dione

Standard CAS: 2879-15-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2879-15-4
Multi CAS
Yes
Molecular Formula
C14H14N4O2
Molecular Weight
270.290000
Exact Mass
270.111676
InChI
InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)
InChIKey
SWKGFZTXWQMFLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
75.82
TPSA
72.68

LogP / Solubility

WLOGP
0.55
MLOGP
0.49
XLogP3
2.5
Consensus LogP
1.18
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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