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1-Piperidinecarboxylic acid,4-[butyl[[(2-nitrophenyl)amino]thioxomethyl]amino]-, ethyl ester structure
1-Piperidinecarboxylic acid,4-[butyl[[(2-nitrophenyl)amino]thioxomethyl]amino]-, ethyl ester structure

1-Piperidinecarboxylic acid,4-[butyl[[(2-nitrophenyl)amino]thioxomethyl]amino]-, ethyl ester

Iupac Name:benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium benzoate
CAS No.:3734-33-6
Molecular Weight:446.58116
1. Names and Identifiers
1.1 Name
1-Piperidinecarboxylic acid,4-[butyl[[(2-nitrophenyl)amino]thioxomethyl]amino]-, ethyl ester
1.2 CAS No.
3734-33-6
1.3 CID
19518
1.4 Molecular Formula
C36H41N3O6 (isomer)
1.5 Inchi
InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
1.6 InChkey
VWTINHYPRWEBQY-UHFFFAOYSA-N
1.7 Canonical Smiles
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]
1.8 Isomers Smiles
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]
2. Properties
3.1 Melting Point
164-168℃
3.2 Refractive Index
1.5800 (estimate)
3. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.2 Safety Statements
S26;S36
4.3 Hazard Note
H302-H315-H319-H335
4.4 Transport
NONH for all modes of transport
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

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

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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:446.58116g/mol
  • Molecular Formula:C36H41N3O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:446.25694295
  • Monoisotopic Mass:446.25694295
  • Complexity:473
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:69.2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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