CAS RN: 164916-54-5
(CIS)-1-BENZYL 2-METHYL 4-OXOCYCLOPENTANE-1,2-DICARBOXYLATE
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.20251115 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS164916-54-5
- Purity/Analytical Methods: >99.0%
164916-54-5 / cis-2-O-benzyl 1-O-methyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
Basic Information
CAS
164916-54-5
Multi CAS
No
Molecular Formula
C15H16O5
Molecular Weight
276.280000
Exact Mass
276.099774
SMILES
COC(=O)[C@H]1CC(=O)C[C@H]1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H16O5/c1-19-14(17)12-7-11(16)8-13(12)15(18)20-9-10-5-3-2-4-6-10/h2-6,12-13H,7-9H2,1H3/t12-,13+/m0/s1
InChIKey
IPBOISVEVUERBN-QWHCGFSZSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
69.48
TPSA
69.67
LogP / Solubility
WLOGP
1.5
MLOGP
1.33
XLogP3
0.9
Consensus LogP
1.24
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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