CAS RN: 2599846-40-7
Benzoic acid, 4-(tetrahydro-2,4-dioxo-1(2H)-pyrimidinyl)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251206 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2599846-40-7
- Purity/Analytical Methods: >99.0%
2599846-40-7 / 4-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
Basic Information
CAS
2599846-40-7
Multi CAS
No
Molecular Formula
C11H10N2O4
Molecular Weight
234.210000
Exact Mass
234.064057
SMILES
C1CN(C(=O)NC1=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H10N2O4/c14-9-5-6-13(11(17)12-9)8-3-1-7(2-4-8)10(15)16/h1-4H,5-6H2,(H,15,16)(H,12,14,17)
InChIKey
CMZIDNWVTARVDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.9
TPSA
86.71
LogP / Solubility
WLOGP
0.83
MLOGP
0.74
XLogP3
0.1
Consensus LogP
0.56
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-3.56
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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