(S)-N-[2-(5-Bromo-2,3-dihydro-6-hydroxy-1H-inden-1-YL)ethyl]propanamide

Base Information

• Chemical Name: (S)-N-[2-(5-Bromo-2,3-dihydro-6-hydroxy-1H-inden-1-YL)ethyl]propanamide
• CAS No.: 196597-84-9
• Molecular Formula: C14H18BrNO2
• Molecular Weight: 312.206
• DSSTox Substance ID: DTXSID701149739
• Mol file: 196597-84-9.mol

Synonyms:196597-84-9;(S)-N-[2-(5-BROMO-2,3-DIHYDRO-6-HYDROXY-1H-INDEN-1-YL)ETHYL]PROPANAMIDE;N-[2-[(1S)-5-bromo-6-hydroxy-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide;SCHEMBL4688552;DTXSID701149739;N-[2-[(1S)-5-Bromo-2,3-dihydro-6-hydroxy-1H-inden-1-yl]ethyl]propanamide;(S)-N-[2-(5-bromo-6-hydroxyindan-1-yl)ethyl]propionamide

Chemical Property of (S)-N-[2-(5-Bromo-2,3-dihydro-6-hydroxy-1H-inden-1-YL)ethyl]propanamide

Chemical Property:

• PSA: 49.33000
• LogP: 3.49170
• Solubility.: Chloroform, Dichloromethane, Methanol, Tetrahydrofuran
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 311.05209
• Heavy Atom Count: 18
• Complexity: 298

Purity/Quality:

97% ^*data from raw suppliers

(S)-N-[2-(5-Bromo-2,3-dihydro-6-hydroxy-1H-inden-1-yl)ethyl]propanamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(=O)NCCC1CCC2=CC(=C(C=C12)O)Br
• Isomeric SMILES: CCC(=O)NCC[C@@H]1CCC2=CC(=C(C=C12)O)Br
• Uses: Intermediate in the production of Ramelteon.

Technology Process of (S)-N-[2-(5-Bromo-2,3-dihydro-6-hydroxy-1H-inden-1-YL)ethyl]propanamide

There total 5 articles about (S)-N-[2-(5-Bromo-2,3-dihydro-6-hydroxy-1H-inden-1-YL)ethyl]propanamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

(S)-N-[2-(5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-yl)ethyl]propionamide (196597-83-8) → (S)-N-[2-(5-bromo-6-hydroxy-2,3-dihydro-1H-inden-1-yl)ethyl]propionamide (196597-84-9)

Guidance literature:

With boron tribromide; In dichloromethane; at -20 - 20 ℃; for 0.666667h;

DOI:10.1021/jm0201159

Reference yield:

6-methoxy-2,3-dihydro-1H-inden-1-one (13623-25-1) → (S)-N-[2-(5-bromo-6-hydroxy-2,3-dihydro-1H-inden-1-yl)ethyl]propionamide (196597-84-9)

Guidance literature:

Multi-step reaction with 5 steps

1.1: NaH / tetrahydrofuran / 20 °C

1.2: tetrahydrofuran / 20 °C

2.1: H₂; ethanolic NH₃ / Raney-Co

3.1: Et₃N / tetrahydrofuran / 0 °C

4.1: 86 percent / NaOAc; Br₂ / 0 °C

5.1: 94 percent / BBr₃ / CH₂Cl₂ / 0.67 h / -20 - 20 °C

With ammonia; hydrogen; bromine; sodium acetate; boron tribromide; sodium hydride; triethylamine; Raney-Co; In tetrahydrofuran; dichloromethane; 1.2: Horner-Emmons reaction;

DOI:10.1021/jm0201159

Reference yield:

(E)-(2,3-dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile (187871-98-3) → (S)-N-[2-(5-bromo-6-hydroxy-2,3-dihydro-1H-inden-1-yl)ethyl]propionamide (196597-84-9)

Guidance literature:

Multi-step reaction with 4 steps

1: H₂; ethanolic NH₃ / Raney-Co

2: Et₃N / tetrahydrofuran / 0 °C

3: 86 percent / NaOAc; Br₂ / 0 °C

4: 94 percent / BBr₃ / CH₂Cl₂ / 0.67 h / -20 - 20 °C

With ammonia; hydrogen; bromine; sodium acetate; boron tribromide; triethylamine; Raney-Co; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm0201159

upstream raw materials:

(S)-N-[2-(5-bromo-6-methoxy-2,3-dihydro-1H-inden-1-yl)ethyl]propionamide

6-methoxy-2,3-dihydro-1H-inden-1-one

(E)-(2,3-dihydro-6-methoxy-1H-inden-1-ylidene)acetonitrile

(E)-2-(2,3-dihydro-6-methoxy-1H-inden-1-ylidene)ethanamine

Downstream raw materials:

(S)-N-[2-(7-allyl-5-bromo-6-hydroxy-2,3-dihydro-1H-inden-1-yl)ethyl]propionamide

(S)-N-[2-(6-hydroxy-7-(2-hydroxyethyl)-2,3-dihydro-1H-inden-1-yl)ethyl]propionamide

ramelteon

(S)-N-[2-(6-allyloxy-5-bromo-2,3-dihydro-1H-inden-1-yl)ethyl]propionamide

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