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: 10g, 25g, 1g, 5g, 100g
- Available purity: >98%
- Inventory rows with stock: 3
- 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 |
|---|---|---|---|---|
| 10g | >98% | 4 In Stock | Hong Kong | Inquiry |
| 25g | >98% | 3 In Stock | Shanghai | Inquiry |
| 1g | >98% | 2 In Stock | Shenzhen | Inquiry |
| 5g | >98% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | >98% | 0 Out of Stock | Hong Kong | Inquiry |
598-79-8 / 2-chloroprop-2-enoic acid
Basic Information
CAS
598-79-8
Multi CAS
No
Molecular Formula
C3H3CLO2
Molecular Weight
106.510000
Exact Mass
105.982157
InChI
InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)
InChIKey
SZTBMYHIYNGYIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.63
TPSA
37.3
LogP / Solubility
WLOGP
0.82
MLOGP
0.71
XLogP3
1.2
Consensus LogP
0.91
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-2.79
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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