CAS RN: 1417570-15-0
5-(pyrimidin-5-yl)isophthalic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260629 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417570-15-0
- Purity/Analytical Methods: >99.0%
1417570-15-0 / 5-pyrimidin-5-ylbenzene-1,3-dicarboxylic acid
Basic Information
CAS
1417570-15-0
Multi CAS
No
Molecular Formula
C12H8N2O4
Molecular Weight
244.200000
Exact Mass
244.048407
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CN=CN=C2
InChI
InChI=1S/C12H8N2O4/c15-11(16)8-1-7(2-9(3-8)12(17)18)10-4-13-6-14-5-10/h1-6H,(H,15,16)(H,17,18)
InChIKey
FIXCBJPJNDNUOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.39
TPSA
100.38
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
0.9
Consensus LogP
1.27
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
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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