CAS RN: 1108726-74-4
5-(1H-pyrazol-4-yl)isophthalic acid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250818 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1108726-74-4
- Purity/Analytical Methods: >99.0%
1108726-74-4 / 5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxylic acid
5-(1h-pyrazol-4-yl)isophthalic acid | 5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxylic acid | MFCD32689592
Basic Information
CAS
1108726-74-4
Multi CAS
No
Molecular Formula
C11H8N2O4
Molecular Weight
232.190000
Exact Mass
232.048407
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CNN=C2
InChI
InChI=1S/C11H8N2O4/c14-10(15)7-1-6(9-4-12-13-5-9)2-8(3-7)11(16)17/h1-5H,(H,12,13)(H,14,15)(H,16,17)
InChIKey
PPAVNVRCVCVWOF-UHFFFAOYSA-N
Synonyms
5-(1h-pyrazol-4-yl)isophthalic acid
5-(1H-pyrazol-4-yl)benzene-1,3-dicarboxylic acid
MFCD32689592
YSZC706
SCHEMBL3506781
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
57.94
TPSA
103.28
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
0.9
Consensus LogP
1.22
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-3.09
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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