CAS RN: 2411591-96-1
Benzeneacetic acid, 3-(methoxycarbonyl)-α-methyl-, 1,1-dimethylethyl ester, (αS)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251130 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2411591-96-1
- Purity/Analytical Methods: >99.0%
2411591-96-1 / methyl 3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate
Basic Information
CAS
2411591-96-1
Multi CAS
No
Molecular Formula
C15H20O4
Molecular Weight
264.320000
Exact Mass
264.136159
SMILES
C[C@@H](C1=CC(=CC=C1)C(=O)OC)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H20O4/c1-10(13(16)19-15(2,3)4)11-7-6-8-12(9-11)14(17)18-5/h6-10H,1-5H3/t10-/m0/s1
InChIKey
WDHBITOCHSJBMF-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
72.04
TPSA
52.6
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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