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CAS 163210-22-8 tert-butyl 3-(3-hydroxypropyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 163210-22-8

tert-butyl 3-(3-hydroxypropyl)piperidine-1-carboxylate

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Batchno.20251028 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS163210-22-8
  • Purity/Analytical Methods: >99.0%
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163210-22-8 / tert-butyl 3-(3-hydroxypropyl)piperidine-1-carboxylate

Standard CAS: 163210-22-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163210-22-8
Multi CAS
No
Molecular Formula
C13H25NO3
Molecular Weight
243.340000
Exact Mass
243.183444
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)CCCO
InChI
InChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-8-4-6-11(10-14)7-5-9-15/h11,15H,4-10H2,1-3H3
InChIKey
DIQOZPGKFVICKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.85
TPSA
49.77

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
1.9
Consensus LogP
2.14
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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