(S)-3-AMINO-4-(4-BROMOPHENYL)BUTANOIC ACID HYDROCHLORIDE

Base Information

• Chemical Name: (S)-3-AMINO-4-(4-BROMOPHENYL)BUTANOIC ACID HYDROCHLORIDE
• CAS No.: 270062-84-5
• Molecular Formula: C₁₀H₁₂BrNO₂
• Molecular Weight: 258.115
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID10375837
• Mol file: 270062-84-5.mol

Synonyms:(S)-3-Amino-4-(4-bromophenyl)butanoicacid;

Chemical Property of (S)-3-AMINO-4-(4-BROMOPHENYL)BUTANOIC ACID HYDROCHLORIDE

Chemical Property:

• Vapor Pressure: 1.06E-06mmHg at 25°C
• Boiling Point: 387.6 ºC at 760 mmHg
• PKA: 3.76±0.10(Predicted)
• Flash Point: 188.2 ºC
• PSA: 63.32000
• Density: 1.517±0.06 g/cm3(Predicted)
• LogP: 3.29590
• Storage Temp.: Sealed in dry,Room Temperature
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 292.98182
• Heavy Atom Count: 15
• Complexity: 191

Purity/Quality:

98%min ^*data from raw suppliers

4-Bromo-L-beta-homophenylalanine hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC(CC(=O)O)N)Br.Cl
• Isomeric SMILES: C1=CC(=CC=C1C[C@@H](CC(=O)O)N)Br.Cl
• Uses: (S)-3-Amino-4-(4-bromophenyl)butanoic acid, HCl

Technology Process of (S)-3-AMINO-4-(4-BROMOPHENYL)BUTANOIC ACID HYDROCHLORIDE

There total 5 articles about (S)-3-AMINO-4-(4-BROMOPHENYL)BUTANOIC ACID HYDROCHLORIDE 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:

(S)-4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid (270062-85-6) → (S)-3-Amino-4-(4-bromo-phenyl)-butyric acid (270062-84-5,773045-17-3)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 5h;

DOI:10.1002/hlca.200690143

Reference yield:

(S)-methyl 4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoate (911852-64-7) → (S)-3-Amino-4-(4-bromo-phenyl)-butyric acid (270062-84-5,773045-17-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 93 percent / NaOH / methanol; H₂O / 14 h / 20 °C

2: CF₃COOH / CH₂Cl₂ / 5 h / 20 °C

With sodium hydroxide; trifluoroacetic acid; In methanol; dichloromethane; water;

DOI:10.1002/hlca.200690143

Reference yield:

(S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-bromophenyl)-1-diazobutan-2-one (622865-15-0) → (S)-3-Amino-4-(4-bromo-phenyl)-butyric acid (270062-84-5,773045-17-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 82 percent / AgCO₂CF₃ / H₂O; triethylamine / 18 h / 0 - 20 °C

2: 93 percent / NaOH / methanol; H₂O / 14 h / 20 °C

3: CF₃COOH / CH₂Cl₂ / 5 h / 20 °C

With sodium hydroxide; silver trifluoroacetate; trifluoroacetic acid; In methanol; dichloromethane; water; triethylamine; 1: Wolff rearrangement;

DOI:10.1002/hlca.200690143

upstream raw materials:

(S)-4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid

(S)-methyl 4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoate

(S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-bromophenyl)-1-diazobutan-2-one

4-bromo-N-{[(1,1-dimethylethyl)oxy]carbonyl}-L-phenylalanine

Downstream raw materials:

(S)-4-(4-bromophenyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

Refernces