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 |
2451-62-9 / 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
Basic Information
CAS
2451-62-9
Multi CAS
No
Molecular Formula
C12H15N3O6
Molecular Weight
297.260000
Exact Mass
297.096085
SMILES
C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4
InChI
InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2
InChIKey
OUPZKGBUJRBPGC-UHFFFAOYSA-N
Physical Properties
Melting Point
203 to 208 °F (NTP, 1992)
95 °C
MP: 203 to 208 °F
Crystals from methanol. MP: 103-104.5 °C. Also reported as crystals from frational crystalization from methanol. MP: 95-103 °C. Enthalpy of fusion: 77.0 J/g /alpha-thioglycidyl isocyanurate/
203-208 °F
Boiling Point
> 240 °C, decomposition
BP: 210 °C at 0.2 mm Hg
Density
142-144 at 20 °C
Physical Description
Tris(2,3-epoxypropyl)isocyanurate is a white crystalline solid. (NTP, 1992)
Other Solid; Dry Powder; Pellets or Large Crystals; NKRA
White crystalline or granular solid; [ACGIH]
WHITE POWDER OR GRANULES
White crystalline solid.
Appearance
White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
9
Molar refractivity
68.44
TPSA
103.59
LogP / Solubility
WLOGP
-2.63
MLOGP
-2.3
XLogP3
-1.5
Consensus LogP
-2.14
Log S (ESOL)
0.16
Class (ESOL)
Highly soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.13
Class (SILICOS-IT)
Very 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)
-6.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
