![CAS 115851-73-5 1-[(4-Chlorophenyl)Methyl]-2-oxocyclopentanecarboxylic Acid Methyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/115851-73-5.gif)
CAS RN: 115851-73-5
1-[(4-Chlorophenyl)Methyl]-2-oxocyclopentanecarboxylic Acid Methyl Ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260605 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS115851-73-5
- Purity/Analytical Methods: >99.0%
115851-73-5 / methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
1-[(4-Chlorophenyl)methyl]-2-oxocyclopentanecarboxylic Acid Methyl Ester | methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate | Methyl 1-(4-chlorobenzyl)-2-oxocyclopentane-1-carboxylate
Basic Information
CAS
115851-73-5
Multi CAS
No
Molecular Formula
C14H15ClO3
Molecular Weight
266.720000
Exact Mass
266.070972
SMILES
COC(=O)C1(CCCC1=O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H15ClO3/c1-18-13(17)14(8-2-3-12(14)16)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKey
XEFHZYULZFZBFU-UHFFFAOYSA-N
Synonyms
1-[(4-Chlorophenyl)methyl]-2-oxocyclopentanecarboxylic Acid Methyl Ester
methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
Methyl 1-(4-chlorobenzyl)-2-oxocyclopentane-1-carboxylate
MFCD05669640
Methyl 1-(p-Chlorobenzyl)-2-oxocyclopentanecarboxylate
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.46
TPSA
43.37
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-2.36
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
2
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