![CAS 1359943-47-7 Cyclohexaneacetic acid, 4-[4-(broMoMethyl)phenyl]-, ethyl ester, trans- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1359943-47-7.gif)
CAS RN: 1359943-47-7
Cyclohexaneacetic acid, 4-[4-(broMoMethyl)phenyl]-, ethyl ester, trans-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250223 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1359943-47-7
- Purity/Analytical Methods: >99.0%
1359943-47-7 / ethyl 2-[4-[4-(bromomethyl)phenyl]cyclohexyl]acetate
Basic Information
CAS
1359943-47-7
Multi CAS
No
Molecular Formula
C17H23BrO2
Molecular Weight
339.300000
Exact Mass
338.088140
SMILES
CCOC(=O)CC1CCC(CC1)C2=CC=C(C=C2)CBr
InChI
InChI=1S/C17H23BrO2/c1-2-20-17(19)11-13-3-7-15(8-4-13)16-9-5-14(12-18)6-10-16/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3
InChIKey
PIOKUNHJLLWZNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
85.02
TPSA
26.3
LogP / Solubility
WLOGP
4.81
MLOGP
4.25
XLogP3
4.9
Consensus LogP
4.65
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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