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: 25g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
91-77-0 / 2-N,2-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine
Basic Information
CAS
91-77-0
Multi CAS
Yes
Molecular Formula
C9H14N6
Molecular Weight
206.250000
Exact Mass
206.127994
InChI
InChI=1S/C9H14N6/c1-3-5-15(6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2,(H4,10,11,12,13,14)
InChIKey
ROHTVIURAJBDES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
61.26
TPSA
93.95
LogP / Solubility
WLOGP
0.21
MLOGP
0.19
XLogP3
1
Consensus LogP
0.47
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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