CAS RN: 827-16-7
trimethyl isocyanurate
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS827-16-7
- Purity/Analytical Methods: >99.0%
827-16-7 / 1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione
Basic Information
CAS
827-16-7
Multi CAS
No
Molecular Formula
C6H9N3O3
Molecular Weight
171.150000
Exact Mass
171.064391
InChI
InChI=1S/C6H9N3O3/c1-7-4(10)8(2)6(12)9(3)5(7)11/h1-3H3
InChIKey
AHWDQDMGFXRVFB-UHFFFAOYSA-N
Physical Properties
Melting Point
349 to 351 °F (NTP, 1992)
Boiling Point
525 °F at 760 mmHg (NTP, 1992)
Physical Description
Monoclinic prisms (from water or alcohol). (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
6
Molar refractivity
42.17
TPSA
66
LogP / Solubility
WLOGP
-2.22
MLOGP
-1.95
XLogP3
-0.6
Consensus LogP
-1.59
Log S (ESOL)
0.13
Class (ESOL)
Highly soluble
Log S (Ali)
0.64
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.07
Class (SILICOS-IT)
Highly 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)
-5.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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