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CAS 194804-99-4 3-(4-BROMO-2-FLUORO-3-METHOXY-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 194804-99-4

3-(4-BROMO-2-FLUORO-3-METHOXY-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS194804-99-4
  • Purity/Analytical Methods: >99.0%
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194804-99-4 / ethyl 3-(4-bromo-2-fluoro-3-methoxyphenyl)-3-oxopropanoate

Standard CAS: 194804-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194804-99-4
Multi CAS
No
Molecular Formula
C12H12BrFO4
Molecular Weight
319.120000
Exact Mass
317.990300
SMILES
CCOC(=O)CC(=O)C1=C(C(=C(C=C1)Br)OC)F
InChI
InChI=1S/C12H12BrFO4/c1-3-18-10(16)6-9(15)7-4-5-8(13)12(17-2)11(7)14/h4-5H,3,6H2,1-2H3
InChIKey
PCDAFJXGOUJVGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
66.23
TPSA
52.6

LogP / Solubility

WLOGP
2.73
MLOGP
2.42
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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