Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 25g, 1g, 5g, 10g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥98% | 5 In Stock | Shanghai | Inquiry |
| 1g | ≥98% | 4 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 2 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 100g | ≥98% | 1 In Stock | Hong Kong | Inquiry |
55314-57-3 / ethyl pent-2-ynoate
Basic Information
CAS
55314-57-3
Multi CAS
Yes
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
InChI
InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3
InChIKey
XDPRPKSTFBPPHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
34.7
TPSA
26.3
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
1.9
Consensus LogP
1.23
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
Class (SILICOS-IT)
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)
-2.81
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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