CAS RN: 600-13-5
2-chlorobut-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.20250810 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS600-13-5
- Purity/Analytical Methods: >99.0%
600-13-5 / 2-chlorobut-2-enoic acid
Basic Information
CAS
600-13-5
Multi CAS
Yes
Molecular Formula
C4H5CLO2
Molecular Weight
120.530000
Exact Mass
119.997807
InChI
InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)
InChIKey
WMDBQMYVAIBBDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.25
TPSA
37.3
LogP / Solubility
WLOGP
1.21
MLOGP
1.06
XLogP3
1.4
Consensus LogP
1.22
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-2.59
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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