CAS RN: 269740-46-7
4-(Hydroxy-phenyl-methyl)-piperidine-1-carboxylic acid tert-butyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260206 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS269740-46-7
- Purity/Analytical Methods: >99.0%
269740-46-7 / tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
Basic Information
CAS
269740-46-7
Multi CAS
No
Molecular Formula
C17H25NO3
Molecular Weight
291.400000
Exact Mass
291.183444
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(C2=CC=CC=C2)O
InChI
InChI=1S/C17H25NO3/c1-17(2,3)21-16(20)18-11-9-14(10-12-18)15(19)13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3
InChIKey
GBCKEAHSRQIJGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.93
TPSA
49.77
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
2.7
Consensus LogP
3.01
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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![CAS 269747-25-3 TERT-BUTYL [4-(CHLOROSULFONYL)PHENYL]CARBAMATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/269747-25-3.gif)
![CAS 269747-26-4 TERT-BUTYL [3-(CHLOROSULFONYL)PHENYL]CARBAMATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/269747-26-4.gif)
