CAS RN: 1426958-42-0
Ethyl 2-(3-broMo-2-fluorophenyl)-2-oxoacetate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250701 | 1g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS1426958-42-0
- Purity/Analytical Methods: >99.0%
1426958-42-0 / ethyl 2-(3-bromo-2-fluorophenyl)-2-oxoacetate
Basic Information
CAS
1426958-42-0
Multi CAS
No
Molecular Formula
C10H8BrFO3
Molecular Weight
275.070000
Exact Mass
273.964080
SMILES
CCOC(=O)C(=O)C1=C(C(=CC=C1)Br)F
InChI
InChI=1S/C10H8BrFO3/c1-2-15-10(14)9(13)6-4-3-5-7(11)8(6)12/h3-5H,2H2,1H3
InChIKey
DQHZVHSVYWDBMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
55.06
TPSA
43.37
LogP / Solubility
WLOGP
2.33
MLOGP
2.06
XLogP3
2.8
Consensus LogP
2.4
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.74
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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