CAS RN: 192516-46-4
4-Tert-Butyl 1-Methyl 2-(2-Chloroallyl)Succinate
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.20260629 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS192516-46-4
- Purity/Analytical Methods: >99.0%
192516-46-4 / 4-O-tert-butyl 1-O-methyl 2-(2-chloroprop-2-enyl)butanedioate
Basic Information
CAS
192516-46-4
Multi CAS
No
Molecular Formula
C12H19ClO4
Molecular Weight
262.730000
Exact Mass
262.097187
SMILES
CC(C)(C)OC(=O)CC(CC(=C)Cl)C(=O)OC
InChI
InChI=1S/C12H19ClO4/c1-8(13)6-9(11(15)16-5)7-10(14)17-12(2,3)4/h9H,1,6-7H2,2-5H3
InChIKey
GNPGZKBBPAFOBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
65.58
TPSA
52.6
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.4
Consensus LogP
2.46
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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