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4-benzyl-N-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}piperidine-1-carboxamide 2-hydroxypropane-1,2,3-tricarboxylate (1:1) structure
4-benzyl-N-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}piperidine-1-carboxamide 2-hydroxypropane-1,2,3-tricarboxylate (1:1) structure

4-benzyl-N-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}piperidine-1-carboxamide 2-hydroxypropane-1,2,3-tricarboxylate (1:1)

Iupac Name:1,2-dimethoxybenzene
CAS No.:91-16-7
Molecular Weight:138.1638
1. Names and Identifiers
1.1 Name
4-benzyl-N-methyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}piperidine-1-carboxamide 2-hydroxypropane-1,2,3-tricarboxylate (1:1)
1.2 Synonyms

1-Piperidinecarboxamide, N-methyl-N-[2-[methyl(2-phenylethyl)amino]ethyl]-4-(phenylmethyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:) 1-Piperidinecarboxamide,N-methyl-N-(2-(methyl(2-phenylethyl)amino)ethyl)-4-(phenylmethyl)-,2-hydroxy-1,2,3-propanetricarboxylate (salt) 4-benzyl-n-methyl-n-{2-[methyl(2-phenylethyl)amino]ethyl}piperidine-1-carboxamide 2-hydroxypropane-1,2,3-tricarboxylate(1:1) 83-21 R & C N-(Benzyl-4 piperidino-carbonyle-1) N,N'-dimethyl N'-phenethyl ethylenediamine citrate

1.3 CAS No.
91-16-7
1.4 CID
7043
1.5 Molecular Formula
C23H33N5O10 (isomer)
1.6 Inchi
InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
1.7 InChkey
ABDKAPXRBAPSQN-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=CC=C1OC
1.9 Isomers Smiles
COC1=CC=CC=C1OC
2. Properties
3.1 Melting point
15℃
3.1 Refractive index
1.533-1.535
3.1 Vapour pressure
0.47 mmHg
3.1 Precise Quality
138.06800
3.1 PSA
18.46000
3.1 logP
1.70380
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S23
4.1 Hazard Declaration
H302
4.1 WGK Germany
1
4.1 RTECS
CZ6475000
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:138.1638g/mol
  • Molecular Formula:C23H33N5O10
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:138.068079557
  • Monoisotopic Mass:138.068079557
  • Complexity:81.3
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:18.5
  • Heavy Atom Count:10
  • 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:1
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