CAS RN: 15052-93-4
2-chloro-3-methylbut-2-enoic acid
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.20250701 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS15052-93-4
- Purity/Analytical Methods: >99.0%
15052-93-4 / 2-chloro-3-methylbut-2-enoic acid
Basic Information
CAS
15052-93-4
Multi CAS
No
Molecular Formula
C5H7ClO2
Molecular Weight
134.560000
Exact Mass
134.013457
SMILES
CC(=C(C(=O)O)Cl)C
InChI
InChI=1S/C5H7ClO2/c1-3(2)4(6)5(7)8/h1-2H3,(H,7,8)
InChIKey
MEDYELRPZXRBMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.86
TPSA
37.3
LogP / Solubility
WLOGP
1.6
MLOGP
1.4
XLogP3
2.1
Consensus LogP
1.7
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.4
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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