CAS RN: 2904-41-8
Tris(2-carboxyethyl) Isocyanurate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTT0675
- Purity/Analytical Methods: >98.0%(T)
2904-41-8 / 3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
Basic Information
CAS
2904-41-8
Multi CAS
Yes
Molecular Formula
C12H15N3O9
Molecular Weight
345.260000
Exact Mass
345.080829
InChI
InChI=1S/C12H15N3O9/c16-7(17)1-4-13-10(22)14(5-2-8(18)19)12(24)15(11(13)23)6-3-9(20)21/h1-6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKey
HENCHDCLZDQGIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
3
Molar refractivity
75.98
TPSA
177.9
LogP / Solubility
WLOGP
-2.4
MLOGP
-2.1
XLogP3
-2.1
Consensus LogP
-2.2
Log S (ESOL)
-0.06
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.99
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)
-6.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 3089-11-0 2,4,6-Tris[bis(methoxymethyl)amino]-1,3,5-triazine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t2059-jpgcontextbwfzdgvyfhjvb3r8mzk1ndj8aw1hz2uvanblz3xozmmvady5lzg5mzi1nzg0oti0ndyvvdiwntkuanbnfdi1ytblnwy2yzziyzcznda1ndewngrjntbkzwyxodazotbjmjezmzgwotkyzthhzjzlowi1ngjlmzy4ndu1n2u.jpeg)
