![CAS 1294481-81-4 [(2R,3R,4R,5R)-5-BROMO-3-(4-CHLOROBENZOYLOXY)-4-FLUORO-4-METHYLOXOLAN-2-YL]METHYL 4-CHLOROBENZOATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1294481-81-4.gif)
CAS RN: 1294481-81-4
[(2R,3R,4R,5R)-5-BROMO-3-(4-CHLOROBENZOYLOXY)-4-FLUORO-4-METHYLOXOLAN-2-YL]METHYL 4-CHLOROBENZOATE
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.20250826 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1294481-81-4
- Purity/Analytical Methods: >99.0%
1294481-81-4 / [(2R,3R,4R,5R)-5-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-4-methyloxolan-2-yl]methyl 4-chlorobenzoate
Basic Information
CAS
1294481-81-4
Multi CAS
No
Molecular Formula
C20H16BrCl2FO5
Molecular Weight
506.100000
Exact Mass
503.954220
SMILES
C[C@]1([C@@H]([C@H](O[C@@H]1Br)COC(=O)C2=CC=C(C=C2)Cl)OC(=O)C3=CC=C(C=C3)Cl)F
InChI
InChI=1S/C20H16BrCl2FO5/c1-20(24)16(29-18(26)12-4-8-14(23)9-5-12)15(28-19(20)21)10-27-17(25)11-2-6-13(22)7-3-11/h2-9,15-16,19H,10H2,1H3/t15-,16-,19+,20-/m1/s1
InChIKey
ODHZHAXYYVTQQB-YAJHFMINSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
109.49
TPSA
61.83
LogP / Solubility
WLOGP
5.22
MLOGP
4.63
XLogP3
5.9
Consensus LogP
5.25
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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