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CAS 135716-08-4 tert-Butyl 4-(2-Ethoxy-2-oxoethylidene)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 135716-08-4

tert-Butyl 4-(2-Ethoxy-2-oxoethylidene)piperidine-1-carboxylate

  • Product code: SSC-044275
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 100g, 500g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 135716-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry
10g >95% 0 Out of Stock Hong Kong Inquiry
25g >95% 0 Out of Stock Shanghai Inquiry
100g >95% 0 Out of Stock Shanghai Inquiry
500g >95% 0 Out of Stock Beijing Inquiry

135716-08-4 / tert-butyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate

Standard CAS: 135716-08-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
135716-08-4
Multi CAS
No
Molecular Formula
C14H23NO4
Molecular Weight
269.340000
Exact Mass
269.162708
SMILES
CCOC(=O)C=C1CCN(CC1)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H23NO4/c1-5-18-12(16)10-11-6-8-15(9-7-11)13(17)19-14(2,3)4/h10H,5-9H2,1-4H3
InChIKey
NJORMFNJZLXLCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
71.76
TPSA
55.84

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
1.7
Consensus LogP
2.14
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-2.58

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
1.5

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 (50%): 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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