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