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CAS 206446-42-6 tert-butyl 3-(pyridin-4-yl)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 206446-42-6

tert-butyl 3-(pyridin-4-yl)azetidine-1-carboxylate

  • Product code: SSC-097283
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 206446-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
1g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Shanghai Inquiry

206446-42-6 / tert-butyl 3-pyridin-4-ylazetidine-1-carboxylate

Standard CAS: 206446-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206446-42-6
Multi CAS
No
Molecular Formula
C13H18N2O2
Molecular Weight
234.290000
Exact Mass
234.136828
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=CC=NC=C2
InChI
InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-8-11(9-15)10-4-6-14-7-5-10/h4-7,11H,8-9H2,1-3H3
InChIKey
XOFZFUXASNYHTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
64.79
TPSA
42.43

LogP / Solubility

WLOGP
2.42
MLOGP
2.13
XLogP3
1.6
Consensus LogP
2.05
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.43

Drug-likeness / Medicinal Chemistry

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

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