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N-{4-[(4-chlorobenzyl)oxy]-3-ethoxybenzyl}-N-[2-(4-morpholinyl)ethyl]amine structure
N-{4-[(4-chlorobenzyl)oxy]-3-ethoxybenzyl}-N-[2-(4-morpholinyl)ethyl]amine structure

N-{4-[(4-chlorobenzyl)oxy]-3-ethoxybenzyl}-N-[2-(4-morpholinyl)ethyl]amine

Iupac Name:5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CAS No.: 72509-76-3
Molecular Weight:384.26
Modify Date.: 2022-02-11 15:40
1. Names and Identifiers
1.1 Name
N-{4-[(4-chlorobenzyl)oxy]-3-ethoxybenzyl}-N-[2-(4-morpholinyl)ethyl]amine
1.2 Synonyms

N-{4-[(4-chlorobenzyl)oxy]-3-ethoxybenzyl}-2-(morpholin-4-yl)ethanamine

1.3 CAS No.
72509-76-3
1.4 CID
3333
1.5 Molecular Formula
C14H18N4O (isomer)
1.6 Inchi
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
1.7 InChkey
RZTAMFZIAATZDJ-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
1.9 Isomers Smiles
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
2. Properties
3.1 Density
1.40±0.1 g/cm3(Predicted)
3.1 Melting point
142-145℃
3.1 Boiling point
342.4±27.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
1.549
3.1 Flash Point
291.7±30.1 °C (Predicted)
3.1 PSA
64.63000
3.1 logP
4.29310
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
S36
4.1 WGK Germany
3
4.1 RTECS
US7968700
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 384.26g/mol
  • Molecular Formula: C14H18N4O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 383.0691135
  • Monoisotopic Mass: 383.0691135
  • Complexity: 614
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 64.6
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIQAAAADQqhmCIyCILABACIAiTSSAACAAAgBQAIikEAAsgIJDKBMxCCMAAkkACIqUeI7uiOgAAAIAABAAQAAABAAAIACAAAAAAAAA==
7. Realated Product Infomation