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CAS 1373923-04-6 tert-butyl 3-(benzylaMino)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1373923-04-6

tert-butyl 3-(benzylaMino)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate

  • Product code: SSC-046930
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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: 3
  • 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 1373923-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

1373923-04-6 / tert-butyl 3-(benzylamino)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate

Standard CAS: 1373923-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373923-04-6
Multi CAS
No
Molecular Formula
C19H28N2O4
Molecular Weight
348.400000
Exact Mass
348.204907
SMILES
CCOC(=O)CC1(CN(C1)C(=O)OC(C)(C)C)NCC2=CC=CC=C2
InChI
InChI=1S/C19H28N2O4/c1-5-24-16(22)11-19(20-12-15-9-7-6-8-10-15)13-21(14-19)17(23)25-18(2,3)4/h6-10,20H,5,11-14H2,1-4H3
InChIKey
JAHFVZMWBIEBOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.07
TPSA
67.87

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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