CAS RN: 27676-62-6
1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260527 | 25g / 100g / 500g / 2.5kg | Confirm by inquiry | Shanghai, Shandong, Chongqing, Guangdong | Inquiry |
- Product code: ICTT3653
- Purity/Analytical Methods: >98.0%(HPLC)(N)
27676-62-6 / 1,3,5-tris[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
Basic Information
CAS
27676-62-6
Multi CAS
No
Molecular Formula
C48H69N3O6
Molecular Weight
784.100000
Exact Mass
783.518637
InChI
InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3
InChIKey
VNQNXQYZMPJLQX-UHFFFAOYSA-N
Physical Properties
Physical Description
Dry Powder, Pellets or Large Crystals; Pellets or Large Crystals; Other Solid; Dry Powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
24
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
233.05
TPSA
126.69
LogP / Solubility
WLOGP
9.22
MLOGP
8.18
XLogP3
12.8
Consensus LogP
10.07
Log S (ESOL)
-10.42
Class (ESOL)
Insoluble
Log S (Ali)
-12.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5
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