CAS RN: 122-75-8
N,N’-Dibenzylethylenediamine Diacetate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-024899
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: 25g, 100g, 500g, 1000g
- Available purity: ≥98%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | -- | 5 In Stock | Beijing | Inquiry |
| 25g | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 100g | -- | 5 In Stock | Beijing | Inquiry |
| 100g | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 500g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 500g | -- | 0 Out of Stock | Beijing | Inquiry |
| 1000g | -- | 0 Out of Stock | Beijing | Inquiry |
| 1000g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
122-75-8 / acetic acid;N,N'-dibenzylethane-1,2-diamine
Basic Information
CAS
122-75-8
Multi CAS
No
Molecular Formula
C20H28N2O4
Molecular Weight
360.400000
Exact Mass
360.204907
SMILES
CC(=O)O.CC(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2
InChI
InChI=1S/C16H20N2.2C2H4O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;2*1-2(3)4/h1-10,17-18H,11-14H2;2*1H3,(H,3,4)
InChIKey
MTRNNCLQPVCDLF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
4
Molar refractivity
102.92
TPSA
98.66
LogP / Solubility
WLOGP
2.75
MLOGP
2.44
XLogP3
2.75
Consensus LogP
2.65
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
