Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1338564-52-5 / tert-butyl 2-(2-prop-2-ynoxyethoxy)acetate
Basic Information
CAS
1338564-52-5
Multi CAS
No
Molecular Formula
C11H18O4
Molecular Weight
214.260000
Exact Mass
214.120509
SMILES
CC(C)(C)OC(=O)COCCOCC#C
InChI
InChI=1S/C11H18O4/c1-5-6-13-7-8-14-9-10(12)15-11(2,3)4/h1H,6-9H2,2-4H3
InChIKey
UKKQWNXHEGQLMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
56.32
TPSA
44.76
LogP / Solubility
WLOGP
0.99
MLOGP
0.88
XLogP3
1
Consensus LogP
0.96
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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