CAS RN: 438050-53-4
(3R,5S)-rel-4-(Chlorocarbonyl)-3,5-dimethyl-1-piperazinecarboxylic acid tert-butyl ester
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.20260506 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS438050-53-4
- Purity/Analytical Methods: >99.0%
438050-53-4 / tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate
Basic Information
CAS
438050-53-4
Multi CAS
Yes
Molecular Formula
C12H21CLN2O3
Molecular Weight
276.760000
Exact Mass
276.124070
InChI
InChI=1S/C12H21ClN2O3/c1-8-6-14(11(17)18-12(3,4)5)7-9(2)15(8)10(13)16/h8-9H,6-7H2,1-5H3/t8-,9+
InChIKey
XQYJANFHPUJZBR-DTORHVGOSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
69.82
TPSA
49.85
LogP / Solubility
WLOGP
2.67
MLOGP
2.36
XLogP3
2.3
Consensus LogP
2.44
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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