CAS RN: 2100306-55-4
Alkyne-ethyl-PEG1-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.20250210 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2100306-55-4
- Purity/Analytical Methods: >99.0%
2100306-55-4 / tert-butyl 3-but-3-ynoxypropanoate
Basic Information
CAS
2100306-55-4
Multi CAS
No
Molecular Formula
C11H18O3
Molecular Weight
198.260000
Exact Mass
198.125594
SMILES
CC(C)(C)OC(=O)CCOCCC#C
InChI
InChI=1S/C11H18O3/c1-5-6-8-13-9-7-10(12)14-11(2,3)4/h1H,6-9H2,2-4H3
InChIKey
NXVOMDPNTSWTMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
54.73
TPSA
35.53
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.5
Consensus LogP
1.6
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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