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CAS 181941-94-6 2-(1-benzhydryl-azetidin-3-yl)malonic acid diethyl ester molecular structure lightbox
CAS RN: 181941-94-6

2-(1-benzhydryl-azetidin-3-yl)malonic acid diethyl ester

  • Product code: SSC-082730
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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: 1g
  • 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 181941-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

181941-94-6 / diethyl 2-(1-benzhydrylazetidin-3-yl)propanedioate

Standard CAS: 181941-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181941-94-6
Multi CAS
No
Molecular Formula
C23H27NO4
Molecular Weight
381.500000
Exact Mass
381.194008
SMILES
CCOC(=O)C(C1CN(C1)C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC
InChI
InChI=1S/C23H27NO4/c1-3-27-22(25)20(23(26)28-4-2)19-15-24(16-19)21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,3-4,15-16H2,1-2H3
InChIKey
CEVCRAJVGQECAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
106.55
TPSA
55.84

LogP / Solubility

WLOGP
3.45
MLOGP
3.06
XLogP3
4.2
Consensus LogP
3.57
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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