CAS RN: 156750-08-2
5-((3,5-dicarboxybenzyl)oxy)isophthalic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250923 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS156750-08-2
- Purity/Analytical Methods: >99.0%
156750-08-2 / 5-[(3,5-dicarboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
156750-08-2
Multi CAS
No
Molecular Formula
C17H12O9
Molecular Weight
360.300000
Exact Mass
360.048132
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)COC2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C17H12O9/c18-14(19)9-1-8(2-10(3-9)15(20)21)7-26-13-5-11(16(22)23)4-12(6-13)17(24)25/h1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKey
FIMMKUGFXNAMQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
4
Molar refractivity
85.05
TPSA
158.43
LogP / Solubility
WLOGP
2.06
MLOGP
1.83
XLogP3
1.5
Consensus LogP
1.8
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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