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

3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：138.1638g/mol
Molecular Formula：C_₂₃H_₃₃N_₅O_₁₀
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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