![CAS 2059920-01-1 4-Pentynoic acid, 5-[4-(2,2-dimethyl-1-oxopropoxy)phenyl]-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2059920-01-1.png)
CAS RN: 2059920-01-1
4-Pentynoic acid, 5-[4-(2,2-dimethyl-1-oxopropoxy)phenyl]-, methyl 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.20251002 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-097015
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
2059920-01-1 / methyl 5-[4-(2,2-dimethylpropanoyloxy)phenyl]pent-4-ynoate
Basic Information
CAS
2059920-01-1
Multi CAS
No
Molecular Formula
C17H20O4
Molecular Weight
288.340000
Exact Mass
288.136159
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)C#CCCC(=O)OC
InChI
InChI=1S/C17H20O4/c1-17(2,3)16(19)21-14-11-9-13(10-12-14)7-5-6-8-15(18)20-4/h9-12H,6,8H2,1-4H3
InChIKey
YQMSQBSLZUVUGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
79.66
TPSA
52.6
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
3.6
Consensus LogP
3.05
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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