CAS RN: 2100306-65-6
Ald-Ph-PEG2-t-butyl ester
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.20250823 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2100306-65-6
- Purity/Analytical Methods: >99.0%
2100306-65-6 / tert-butyl 3-[2-(4-formylphenoxy)ethoxy]propanoate
Basic Information
CAS
2100306-65-6
Multi CAS
No
Molecular Formula
C16H22O5
Molecular Weight
294.340000
Exact Mass
294.146724
SMILES
CC(C)(C)OC(=O)CCOCCOC1=CC=C(C=C1)C=O
InChI
InChI=1S/C16H22O5/c1-16(2,3)21-15(18)8-9-19-10-11-20-14-6-4-13(12-17)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKey
HIKDMVVPLDWKAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
78.61
TPSA
61.83
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2
Consensus LogP
2.32
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.71
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)
-2.65
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
2.5
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