CAS RN: 1076-22-8
3-Methylxanthine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260217 | 5g / 25g / 100g / 500g / 1kg | Confirm by inquiry | Shanghai, Guangdong, Chongqing, Shandong | 8-10 business days | Inquiry |
- Product code: SSC-009099
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: 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1076-22-8 / 3-methyl-7H-purine-2,6-dione
3-Methylxanthine | 3-methyl-7H-purine-2,6-dione | 3-methyl-3,7-dihydro-1H-purine-2,6-dione
Basic Information
CAS
1076-22-8
Multi CAS
Yes
Molecular Formula
C6H6N4O2
Molecular Weight
166.140000
Exact Mass
166.049075
SMILES
CN1C2=C(C(=O)NC1=O)NC=N2
InChI
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey
GMSNIKWWOQHZGF-UHFFFAOYSA-N
Synonyms
3-Methylxanthine
3-methyl-7H-purine-2,6-dione
3-methyl-3,7-dihydro-1H-purine-2,6-dione
3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
WS6X982OEC
Physical Properties
Melting Point
> 300 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.96
TPSA
83.54
LogP / Solubility
WLOGP
-1.05
MLOGP
-0.93
XLogP3
-0.7
Consensus LogP
-0.89
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.16
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.13
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)
-4.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
