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CAS 161491-24-3 1-tert-Butyl 3-Methyl 4-Oxopiperidine-1,3-dicarboxylate molecular structure lightbox
CAS RN: 161491-24-3

1-tert-Butyl 3-Methyl 4-Oxopiperidine-1,3-dicarboxylate

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250217 100g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20260616 10g In stock Shanghai, Tianjin Inquiry
Batchno.20260203 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260426 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251231 500g In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250109 5g In stock Shanghai, Shenzhen, Chengdu Inquiry
  • Product code: ICTM3338
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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161491-24-3 / 1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate

Standard CAS: 161491-24-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
161491-24-3
Multi CAS
No
Molecular Formula
C12H19NO5
Molecular Weight
257.280000
Exact Mass
257.126323
SMILES
CC(C)(C)OC(=O)N1CCC(=O)C(C1)C(=O)OC
InChI
InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4/h8H,5-7H2,1-4H3
InChIKey
HBWUTYLVFYVXML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
62.94
TPSA
72.91

LogP / Solubility

WLOGP
0.99
MLOGP
0.87
XLogP3
0.7
Consensus LogP
0.85
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-3.59

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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