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CAS 114214-71-0 tert-butyl 3-Methylenepyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 114214-71-0

tert-butyl 3-Methylenepyrrolidine-1-carboxylate

  • Product code: SSC-014072
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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
  • Available purity: >98%
  • Inventory rows with stock: 5
  • 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 114214-71-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 5 In Stock Shanghai Inquiry
5g >98% 5 In Stock Shenzhen Inquiry
10g >98% 5 In Stock Hong Kong Inquiry
25g >98% 5 In Stock Shanghai Inquiry
100g >98% 4 In Stock Hong Kong Inquiry

114214-71-0 / tert-butyl 3-methylidenepyrrolidine-1-carboxylate

tert-butyl 3-methylidenepyrrolidine-1-carboxylate | DTXSID20571121 | RefChem:893416

Standard CAS: 114214-71-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114214-71-0
Multi CAS
No
Molecular Formula
C10H17NO2
Molecular Weight
183.250000
Exact Mass
183.125929
SMILES
CC(C)(C)OC(=O)N1CCC(=C)C1
InChI
InChI=1S/C10H17NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h1,5-7H2,2-4H3
InChIKey
PXTONRTYYUAUJU-UHFFFAOYSA-N
Synonyms
tert-butyl 3-methylidenepyrrolidine-1-carboxylate DTXSID20571121 RefChem:893416 DTXCID70521893 852-476-1

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.56
TPSA
29.54

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
1.4
Consensus LogP
1.83
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
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 (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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