CAS RN: 1289387-67-2
tert-butyl 2-(chloromethyl)piperidine-1-carboxylate
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251023 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1289387-67-2
- Purity/Analytical Methods: >99.0%
1289387-67-2 / tert-butyl 2-(chloromethyl)piperidine-1-carboxylate
Basic Information
CAS
1289387-67-2
Multi CAS
No
Molecular Formula
C11H20ClNO2
Molecular Weight
233.730000
Exact Mass
233.118257
SMILES
CC(C)(C)OC(=O)N1CCCCC1CCl
InChI
InChI=1S/C11H20ClNO2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-8H2,1-3H3
InChIKey
NJEQIEAONVBZAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.3
TPSA
29.54
LogP / Solubility
WLOGP
3.01
MLOGP
2.66
XLogP3
2.6
Consensus LogP
2.76
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 1289388-55-1 2-[(1-Pyridin-2-yl-ethylaMino)-Methyl]-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42578707.gif)
