CAS RN: 4653-13-8
4-NAPHTHALEN-1-YL-4-OXO-BUTYRIC 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.20260301 | 10g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS4653-13-8
- Purity/Analytical Methods: >99.0%
4653-13-8 / 4-naphthalen-1-yl-4-oxobutanoic acid
Basic Information
CAS
4653-13-8
Multi CAS
Yes
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
InChI
InChI=1S/C14H12O3/c15-13(8-9-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,16,17)
InChIKey
YNEXYDHOGAIPHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.15
TPSA
54.37
LogP / Solubility
WLOGP
2.89
MLOGP
2.54
XLogP3
2.3
Consensus LogP
2.58
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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