CAS RN: 13215-72-0
1,3-Di(4-carboxyphenyl)benzene
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260604 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20260415 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
| Batchno.20250607 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20251006 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20260312 | 5g | Out of stock | Inquiry |
- Product code: LIND887126
13215-72-0 / 4-[3-(4-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
13215-72-0
Multi CAS
No
Molecular Formula
C20H14O4
Molecular Weight
318.300000
Exact Mass
318.089209
SMILES
C1=CC(=CC(=C1)C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H14O4/c21-19(22)15-8-4-13(5-9-15)17-2-1-3-18(12-17)14-6-10-16(11-7-14)20(23)24/h1-12H,(H,21,22)(H,23,24)
InChIKey
KFHMRRYUOBRPAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
91.23
TPSA
74.6
LogP / Solubility
WLOGP
4.42
MLOGP
3.9
XLogP3
4.2
Consensus LogP
4.17
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
