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CAS 221121-37-5 4-(4-FLUORO-PHENYL)-3-OXO-BUTYRIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 221121-37-5

4-(4-FLUORO-PHENYL)-3-OXO-BUTYRIC ACID ETHYL ESTER

  • Product code: SSC-106384
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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: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 221121-37-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

221121-37-5 / ethyl 4-(4-fluorophenyl)-3-oxobutanoate

Standard CAS: 221121-37-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221121-37-5
Multi CAS
No
Molecular Formula
C12H13FO3
Molecular Weight
224.230000
Exact Mass
224.084872
SMILES
CCOC(=O)CC(=O)CC1=CC=C(C=C1)F
InChI
InChI=1S/C12H13FO3/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKey
QCQKQRINQDBSEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
56.36
TPSA
43.37

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-2.75

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
1.5

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