1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2)
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Basic information
- CAS
122-75-8- Standard SMILES
CC(=O)O.CC(=O)O.c1ccc(CNCCNCc2ccccc2)cc1- InChIKey
MTRNNCLQPVCDLF-UHFFFAOYSA-N- Molecular formula
- C16H20N2.2C2H4O2
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.20490738
Names & identifiers
- Preferred name
- 1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2)
- IUPAC
- acetic acid;N,N'-dibenzylethane-1,2-diamine
- English name
- N,N'-Dibenzyl ethylenediamine diacetate
- Molecular formula
- C20H28N2O4
- Molecular weight
- 360.45
Names & synonyms
122-75-8N,N'-Dibenzylethylenediamine diacetateBenzathine diacetate1,2-Ethanediamine, N,N'-bis(phenylmethyl)-, diacetate1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2)X18B8X2C22DTXSID40883314NSC-33274RefChem:411930DTXCID901022852204-572-4N1,N2-Dibenzylethane-1,2-diamine diacetate
Show more names
N,N-DIBENZYLETHYLENEDIAMINE DIACETATEDBED-ACETATEdbeddiacetateBenzylpenicillin Impurity 221-butyl-3-pyrrolidinecarboxylateN,N-DibenzylethyleneDiamineAcetate1,2-DI(BENZYLAMINE)ETHANE DIACETATEN,N'-Dibenzylethylenediamine DiacetN'-DibenzylethylenediaMine diacetaten,n’-dibenzyl-ethylenediamindiacetate
N,N'-Dibenzyl ethylenediamine diacetateDBED diacetateMFCD00040588C20H28N2O4N,N'-Dibenzylethylenediamine Diacetate Salt1,2-Di(benzylamino)ethane diacetateacetic acid;N,N'-dibenzylethane-1,2-diamineNSC-81591
Database identifiers
- CAS
122-75-8- PubChem CID
- 31228
- DTXSID
DTXSID40883314- UNII
- X18B8X2C22
- EC Number
- 204-572-4
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 98.7 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Melting point
- 117 · 117-118°C
- bulk density
- 280 kg/m3 · 280kg/m3
- storage temp.
- 30 °C · Store below +30°C.
- Water Solubility
- Soluble in water
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Water (Slightly)
- form
- powder to crystal
- color
- White to Almost white
- PH
- 5 · 5-6 (50g/l, H2O, 20°C)
- Merck
- 14 · 14,1064
- BRN
- 3781362 · 3781362
- 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
- SMILES
- C1(=CC=CC=C1)CNCCNCC1=CC=CC=C1.C(=O)(O)C.C(=O)(O)C
- CAS DataBase Reference
- 122 · 122-75-8(CAS DataBase Reference)
- FDA UNII
- 18 B8X2C22 · X18B8X2C22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 65 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,2-Ethanediamine, N,N'-bis(phenylmethyl)-, diacetate
Status: Active Update: 29-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/12715
1,2-Ethanediamine, N,N'-bis(phenylmethyl)-, diacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3 highly water endangering
- tsca
- TSCA listed
- rtecs
- KV3400000
- hs_code
- 2921 59 90
- risk_code
- 22-43
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301
- REACH Registrations
- Active
- Precautionary statements
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, acetate (1:2): INACTIVE
Applications
UsesN,N''-Dibenzylethylenediamine is currently being investigated as a potential hepatitis C virus inhibitor. N,N''-dibenzylethylenediamine and its derivatives are also inhibitors of cholesterol biosynthesis.
Upstream & downstream products
Upstream raw materials
Related reactions
9 records
Compound notes
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