CAS RN: 1309853-81-3
5-(4-carboxybenzylamino)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.20250411 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1309853-81-3
- Purity/Analytical Methods: >99.0%
1309853-81-3 / 5-[(4-carboxyphenyl)methylamino]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1309853-81-3
Multi CAS
No
Molecular Formula
C16H13NO6
Molecular Weight
315.280000
Exact Mass
315.074287
SMILES
C1=CC(=CC=C1CNC2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C16H13NO6/c18-14(19)10-3-1-9(2-4-10)8-17-13-6-11(15(20)21)5-12(7-13)16(22)23/h1-7,17H,8H2,(H,18,19)(H,20,21)(H,22,23)
InChIKey
BGGOIIRKSRFSIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
81.09
TPSA
123.93
LogP / Solubility
WLOGP
2.39
MLOGP
2.12
XLogP3
2
Consensus LogP
2.17
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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