2-Chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide structure

3D Mol Similar

2-Chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide

Iupac Name：(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride

CAS No.：132112-35-7

Molecular Weight：328.87736

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1. Names and Identifiers

1.1 Name: 2-Chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
1.2 Synonyms: 2-chloro-N-(2,3-dimethoxybenzyl)-N-methylacetamide AKOS000123060 CTK6H9147 EN300-12528 NE47997 Z85956702 ZINC4205398

1.3 CAS No.: 132112-35-7

1.4 CID: 6918111

1.5 Molecular Formula: C₁₇H₂₂N₂O₃ (isomer)

1.6 Inchi: InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1

1.7 InChkey: VSHFRHVKMYGBJL-CKUXDGONSA-N

1.8 Canonical Smiles: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.O.Cl

1.9 Isomers Smiles: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl

2. Properties

3.1 Melting point: 267-269°C

3.1 Refractive index: 1.552

3.1 PSA: 41.57000

3.1 logP: 4.25500

3. Safety and Handling

4.1 Symbol: GHS05

4.1 Signal Word: Danger

4.1 Risk Statements: 26/27/28-41

4.1 Safety Statements: 22-36/37/39-45-39-26

4.1 Hazard Declaration: H318

4.1 RIDADR: UN 2811 6.1 / PGIII

4.1 Caution Statement: P280-P305 + P351 + P338 + P310

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H318 Causes serious eye damage
Precautionary statement(s)
Prevention	P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：328.87736g/mol
Molecular Formula：C_₁₇H_₂₂N_₂O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：328.1917559
Monoisotopic Mass：328.1917559
Complexity：308
Rotatable Bond Count：4
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：33.3
Heavy Atom Count：22
Defined Atom Stereocenter Count：1
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：3

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