CAS RN: 52553-11-4
3,4-DIAMINO-6-METHYL-1,2,4-TRIAZIN-5(4H)-ONE
- Product code: SSC-159671
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
52553-11-4 / 3,4-diamino-6-methyl-1,2,4-triazin-5-one
Basic Information
CAS
52553-11-4
Multi CAS
No
Molecular Formula
C4H7N5O
Molecular Weight
141.130000
Exact Mass
141.065060
InChI
InChI=1S/C4H7N5O/c1-2-3(10)9(6)4(5)8-7-2/h6H2,1H3,(H2,5,8)
InChIKey
YIUAPQXIGBLZGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
6
H-bond donors
2
Molar refractivity
35.59
TPSA
99.82
LogP / Solubility
WLOGP
-1.76
MLOGP
-1.55
XLogP3
-1.7
Consensus LogP
-1.67
Log S (ESOL)
-0.05
Class (ESOL)
Very soluble
Log S (Ali)
0.55
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.88
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)
-4.83
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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