CAS RN: 69125-10-6
6-chloro-1,3,5-triazine-2,4(1H,3H)-dione
Product Availability
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7 package records3 with current stock2 grade groups
- Product code: starshine_CAS69125-10-6
- Purity/Analytical Methods: >99.0%
69125-10-6 / 6-chloro-1H-1,3,5-triazine-2,4-dione
Basic Information
CAS
69125-10-6
Multi CAS
Yes
Molecular Formula
C3H2CLN3O2
Molecular Weight
147.520000
Exact Mass
146.983554
InChI
InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)
InChIKey
YDHNHFNGJCKAIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
30.49
TPSA
78.61
LogP / Solubility
WLOGP
-0.89
MLOGP
-0.79
XLogP3
0.1
Consensus LogP
-0.53
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.13
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.12
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.25
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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