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CAS 847556-35-8 ethyl 1,4-dibenzyl-1,4-diazepane-2-carboxylate molecular structure lightbox
CAS RN: 847556-35-8

ethyl 1,4-dibenzyl-1,4-diazepane-2-carboxylate

  • Product code: SSC-192326
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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
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 847556-35-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

847556-35-8 / ethyl 1,4-dibenzyl-1,4-diazepane-2-carboxylate

Standard CAS: 847556-35-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
847556-35-8
Multi CAS
No
Molecular Formula
C22H28N2O2
Molecular Weight
352.500000
Exact Mass
352.215078
InChI
InChI=1S/C22H28N2O2/c1-2-26-22(25)21-18-23(16-19-10-5-3-6-11-19)14-9-15-24(21)17-20-12-7-4-8-13-20/h3-8,10-13,21H,2,9,14-18H2,1H3
InChIKey
WBPLFGZLXPQFKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
103.61
TPSA
32.78

LogP / Solubility

WLOGP
3.33
MLOGP
2.95
XLogP3
3.7
Consensus LogP
3.33
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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