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CAS 666816-98-4 8-Bromo-7-(2-butyn-1-yl)-3-methylxanthine molecular structure lightbox
CAS RN: 666816-98-4

8-Bromo-7-(2-butyn-1-yl)-3-methylxanthine

Product Availability

Choose a grade to view its available package options.

12 package records12 with current stock4 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251101 100g In stock Inquiry
Batchno.20250126 1g In stock Inquiry
Batchno.20260312 25g In stock Inquiry
Batchno.20250621 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260202 100g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20250710 10g In stock Shanghai, Tianjin Inquiry
Batchno.20250923 1g In stock Shanghai, Wuhan Inquiry
Batchno.20250612 25g In stock Shenzhen Inquiry
Batchno.20260122 500g In stock Shanghai Inquiry
Batchno.20260331 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251114 1g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260115 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: SSC-176363
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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, 25g, 100g
  • 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 666816-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

666816-98-4 / 8-bromo-7-but-2-ynyl-3-methylpurine-2,6-dione

Standard CAS: 666816-98-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
666816-98-4
Multi CAS
Yes
Molecular Formula
BC10H9O2Rn4
Molecular Weight
297.110000
Exact Mass
295.990890
InChI
InChI=1S/C10H9BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h5H2,1-2H3,(H,13,16,17)
InChIKey
HFZOBQSHTNNKFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.74
TPSA
72.68

LogP / Solubility

WLOGP
0.21
MLOGP
0.2
XLogP3
1.1
Consensus LogP
0.5
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
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)
-4.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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