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CAS RN: 1398065-57-0
Benzyl-2,3,4,5,6-d5 Acetate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250911 | 10mg / 100mg / 500mg / 1g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1398065-57-0
- Purity/Analytical Methods: >99.0%
1398065-57-0 / (2,3,4,5,6-pentadeuteriophenyl)methyl acetate
Basic Information
CAS
1398065-57-0
Multi CAS
No
Molecular Formula
C9H10O2
Molecular Weight
155.200000
Exact Mass
155.099463
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])COC(=O)C)[2H])[2H]
InChI
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/i2D,3D,4D,5D,6D
InChIKey
QUKGYYKBILRGFE-VIQYUKPQSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.91
TPSA
26.3
LogP / Solubility
WLOGP
1.75
MLOGP
1.53
XLogP3
2
Consensus LogP
1.76
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 1398331-98-0 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1398331-98-0(2).gif)
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