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CAS 1629579-52-7 tert-butyl 3-cyano-3-((2,4-dimethoxybenzyl)amino)azetidine-1-carboxylate(WXC05264) molecular structure lightbox
CAS RN: 1629579-52-7

tert-butyl 3-cyano-3-((2,4-dimethoxybenzyl)amino)azetidine-1-carboxylate(WXC05264)

  • Product code: SSC-070474
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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: 0.25g
  • Available purity: ≥95%
  • 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 1629579-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1629579-52-7 / tert-butyl 3-cyano-3-[(2,4-dimethoxyphenyl)methylamino]azetidine-1-carboxylate

Standard CAS: 1629579-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1629579-52-7
Multi CAS
No
Molecular Formula
C18H25N3O4
Molecular Weight
347.400000
Exact Mass
347.184506
SMILES
CC(C)(C)OC(=O)N1CC(C1)(C#N)NCC2=C(C=C(C=C2)OC)OC
InChI
InChI=1S/C18H25N3O4/c1-17(2,3)25-16(22)21-11-18(10-19,12-21)20-9-13-6-7-14(23-4)8-15(13)24-5/h6-8,20H,9,11-12H2,1-5H3
InChIKey
BJDLYJRUGUGVLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
92.54
TPSA
83.82

LogP / Solubility

WLOGP
2.31
MLOGP
2.05
XLogP3
1.5
Consensus LogP
1.95
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

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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