CAS RN: 832-66-6
1-Methylcaffeine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260313 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong, Chongqing | Inquiry |
- Product code: starshine_CAS832-66-6
- Purity/Analytical Methods: >99.0%
832-66-6 / 1,3,7,8-tetramethylpurine-2,6-dione
Basic Information
CAS
832-66-6
Multi CAS
Yes
Molecular Formula
C9H12N4O2
Molecular Weight
208.220000
Exact Mass
208.096026
InChI
InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3
InChIKey
LFHHOHMIVKIHMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.44
H-bond acceptors
6
Molar refractivity
55.93
TPSA
61.82
LogP / Solubility
WLOGP
-0.72
MLOGP
-0.63
XLogP3
0.3
Consensus LogP
-0.35
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.42
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 833-47-6 5-(3-NITRO-PHENYL)-[1,3,4]THIADIAZOL-2-YLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB6279024.gif)
