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: 1g
- Available purity: ≥97%
- Inventory rows with stock: 1
- 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 |
|---|---|---|---|---|
| 1g | ≥97% | 2 In Stock | Beijing | Inquiry |
2206-89-5 / 2-chloroethyl prop-2-enoate
Basic Information
CAS
2206-89-5
Multi CAS
No
Molecular Formula
C5H7ClO2
Molecular Weight
134.560000
Exact Mass
134.013457
SMILES
C=CC(=O)OCCCl
InChI
InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2
InChIKey
WHBAYNMEIXUTJV-UHFFFAOYSA-N
Physical Properties
Boiling Point
124 to 127 °F at 760 mmHg (NTP, 1992)
Density
1.1404 (NTP, 1992) - Denser than water; will sink
Physical Description
Insoluble in water (
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
31.88
TPSA
26.3
LogP / Solubility
WLOGP
0.95
MLOGP
0.83
XLogP3
1.1
Consensus LogP
0.96
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-2.86
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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