![CAS 4315-71-3 3,5-Dioxo-2-phenyl-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4315-71-3.gif)
CAS RN: 4315-71-3
3,5-Dioxo-2-phenyl-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS4315-71-3
- Purity/Analytical Methods: >99.0%
4315-71-3 / 3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxylic acid
Basic Information
CAS
4315-71-3
Multi CAS
Yes
Molecular Formula
C10H7N3O4
Molecular Weight
233.180000
Exact Mass
233.043656
InChI
InChI=1S/C10H7N3O4/c14-8-7(9(15)16)12-13(10(17)11-8)6-4-2-1-3-5-6/h1-5H,(H,15,16)(H,11,14,17)
InChIKey
PJHXQEHYVTVKOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
57.41
TPSA
105.05
LogP / Solubility
WLOGP
-0.38
MLOGP
-0.33
XLogP3
1.3
Consensus LogP
0.2
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-4.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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