CAS RN: 88023-07-8
2-(4-FLUOROBENZYL)ACETOACETIC ACID ETHYL ESTER
- Product code: SSC-198460
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
88023-07-8 / ethyl 2-[(4-fluorophenyl)methyl]-3-oxobutanoate
Basic Information
CAS
88023-07-8
Multi CAS
No
Molecular Formula
C13FH15O3
Molecular Weight
238.250000
Exact Mass
238.100523
InChI
InChI=1S/C13H15FO3/c1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKey
FPUWDEBQJSMTIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
60.91
TPSA
43.37
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
2.6
Consensus LogP
2.21
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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