CAS RN: 128925-50-8
4-(Benzhydryloxy)-4-oxobutanoic 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.20250919 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS128925-50-8
- Purity/Analytical Methods: >99.0%
128925-50-8 / 4-benzhydryloxy-4-oxobutanoic acid
Basic Information
CAS
128925-50-8
Multi CAS
No
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)CCC(=O)O
InChI
InChI=1S/C17H16O4/c18-15(19)11-12-16(20)21-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,18,19)
InChIKey
CACQCLITHIDPSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.69
TPSA
63.6
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
2.7
Consensus LogP
2.9
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
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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