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CAS 500366-84-7 4-(4-FLUORO-PHENYL)-3-OXO-BUTYRIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 500366-84-7

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260220 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS500366-84-7
  • Purity/Analytical Methods: >99.0%
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500366-84-7 / methyl 4-(4-fluorophenyl)-3-oxobutanoate

Standard CAS: 500366-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
500366-84-7
Multi CAS
No
Molecular Formula
C11FH11O3
Molecular Weight
210.200000
Exact Mass
210.069222
InChI
InChI=1S/C11H11FO3/c1-15-11(14)7-10(13)6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKey
OZELTQPRZKEBGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
51.74
TPSA
43.37

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
1.7
Consensus LogP
1.51
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.94

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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