Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 5g, 25g, 1g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 5g | ≥98% | 4 In Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 3 In Stock | Shanghai | Inquiry |
| 1g | ≥98% | 2 In Stock | Shenzhen | Inquiry |
| 100g | ≥98% | 1 In Stock | Shanghai | Inquiry |
25333-24-8 / methyl 4-oxo-4-phenylbutanoate
Basic Information
CAS
25333-24-8
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
COC(=O)CCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H12O3/c1-14-11(13)8-7-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
XVRCVKWYKYJEIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
52.02
TPSA
43.37
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.6
Consensus LogP
1.67
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 867374-53-6
- Product Code: ICTB5897
- Purity/Analytical method: >98.0%(GC)
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