![CAS 111153-16-3 4′-(BENZYLOXY)[1,1′-BIPHENYL]-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2169983.gif)
CAS RN: 111153-16-3
4′-(BENZYLOXY)[1,1′-BIPHENYL]-4-CARBOXYLIC 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.20250402 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS111153-16-3
- Purity/Analytical Methods: >99.0%
111153-16-3 / 4-(4-phenylmethoxyphenyl)benzoic acid
4-(4-Benzyloxyphenyl)benzoic acid | 4'-(Benzyloxy)[1,1'-biphenyl]-4-carboxylic acid | 4'-(Benzyloxy)-[1,1'-biphenyl]-4-carboxylic acid
Basic Information
CAS
111153-16-3
Multi CAS
No
Molecular Formula
C20H16O3
Molecular Weight
304.300000
Exact Mass
304.109944
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H16O3/c21-20(22)18-8-6-16(7-9-18)17-10-12-19(13-11-17)23-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,21,22)
InChIKey
KUDDIVFYPCPVPX-UHFFFAOYSA-N
Synonyms
4-(4-Benzyloxyphenyl)benzoic acid
4'-(Benzyloxy)[1,1'-biphenyl]-4-carboxylic acid
4'-(Benzyloxy)-[1,1'-biphenyl]-4-carboxylic acid
MFCD06802253
4-(4-phenylmethoxyphenyl)benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.61
TPSA
46.53
LogP / Solubility
WLOGP
4.63
MLOGP
4.09
XLogP3
4.9
Consensus LogP
4.54
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble
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)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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