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CAS 189442-87-3 Ethyl N-Boc-4-methylpiperidine-4-carboxylate molecular structure lightbox
CAS RN: 189442-87-3

Ethyl N-Boc-4-methylpiperidine-4-carboxylate

  • Product code: SSC-088575
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 189442-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Shanghai Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry

189442-87-3 / 1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate

Standard CAS: 189442-87-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
189442-87-3
Multi CAS
No
Molecular Formula
C14H25NO4
Molecular Weight
271.350000
Exact Mass
271.178358
SMILES
CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C14H25NO4/c1-6-18-11(16)14(5)7-9-15(10-8-14)12(17)19-13(2,3)4/h6-10H2,1-5H3
InChIKey
ZQZVWDXMUCTNRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
71.78
TPSA
55.84

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.2
Consensus LogP
2.36
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (97.5%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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