CAS RN: 2904-28-1
2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIPROPIONITRILE
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2904-28-1
- Purity/Analytical Methods: >99.0%
2904-28-1 / 3-[3,5-bis(2-cyanoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanenitrile
Basic Information
CAS
2904-28-1
Multi CAS
Yes
Molecular Formula
C12H12N6O3
Molecular Weight
288.260000
Exact Mass
288.097088
InChI
InChI=1S/C12H12N6O3/c13-4-1-7-16-10(19)17(8-2-5-14)12(21)18(11(16)20)9-3-6-15/h1-3,7-9H2
InChIKey
UUBUCLKOQKIWKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
9
Molar refractivity
69.91
TPSA
137.37
LogP / Solubility
WLOGP
-1.09
MLOGP
-0.95
XLogP3
-1.6
Consensus LogP
-1.21
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
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)
-5.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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