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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
402846-48-4 / 7H-purine-2,6-diamine;hydrate
Basic Information
CAS
402846-48-4
Multi CAS
No
Molecular Formula
C5H8N6O
Molecular Weight
168.160000
Exact Mass
168.075959
InChI
InChI=1S/C5H6N6.H2O/c6-3-2-4(9-1-8-2)11-5(7)10-3;/h1H,(H5,6,7,8,9,10,11);1H2
InChIKey
UKADKJJNEZZNGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
44.12
TPSA
138
LogP / Solubility
WLOGP
-1.31
MLOGP
-1.15
XLogP3
-1.31
Consensus LogP
-1.26
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
0.01
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.33
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)
-4.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
