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CAS 611-59-6 1,7-Dimethylxanthine molecular structure lightbox
CAS RN: 611-59-6

1,7-Dimethylxanthine

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251004 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251223 100mg In stock Shanghai Inquiry
Batchno.20250205 1g In stock Shanghai Inquiry
Batchno.20260414 250mg In stock Shanghai Inquiry
Batchno.20250205 5g In stock Shanghai Inquiry
  • Product code: SSC-169881
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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: ≥97%
  • 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 611-59-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

611-59-6 / 1,7-dimethyl-3H-purine-2,6-dione

Standard CAS: 611-59-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
611-59-6
Multi CAS
Yes
Molecular Formula
C7H8N4O2
Molecular Weight
180.160000
Exact Mass
180.064726
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey
QUNWUDVFRNGTCO-UHFFFAOYSA-N

Physical Properties

Melting Point
351 - 352 °C
Physical Description
Faint yellow fine crystals; Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.29
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.58
TPSA
72.68

LogP / Solubility

WLOGP
-1.04
MLOGP
-0.92
XLogP3
-0.2
Consensus LogP
-0.72
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.29
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.03
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56

Drug-likeness / Medicinal Chemistry

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

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