(3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine

Base Information

• Chemical Name: (3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine
• CAS No.: 1564286-55-0
• Molecular Formula: C26H32BrN5O6
• Molecular Weight: 590.474
• Mol file: 1564286-55-0.mol

Synonyms:CWHM-12;CS-2289;CWHM 12;CWHM12;(3S)-3-(3-Bromo-5-(tert-butyl)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidi;(3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine;(3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl)amino]benzoyl]glycyl-3-[3-bromo-5-(1,1-dimethylethyl)phenyl]-beta-alanine;β-Alanine, N-[3-hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl)amino]benzoyl]glycyl-3-[3-bromo-5-(1,1-dimethylethyl)phenyl]-, (3S)-;(3S)-3-(3-Bromo-5-(tert-butyl)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetamido)propanoic acid;(2S)-2-(3-bromo-5-(tert-butyl)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetamido)propanoic acid

Chemical Property of (3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine

Chemical Property:

• PKA: 4.10±0.10(Predicted)
• PSA: 172.38000
• Density: 1.52±0.1 g/cm3(Predicted)
• LogP: 2.86540

Purity/Quality:

99%, ^*data from raw suppliers

CWHM-12 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Description: CWHM12 is an analog of RGD peptide , a tripeptide that inhibits integrin-ligand interactions in studies related to cell adhesion, migration, growth, and differentiation. CWHM12 selectively inhibits αv integrins (IC50s = 1.8, 0.8, 61, 1.5, and 0.2 nM for αvβ1, αvβ3, αvβ5, αvβ6, and αvβ8, respectively) over αIIbβ3, α2β1, and α10β1. CWHM 12 attenuates liver, lung, and pancreatic fibrosis in mice treated with CCl4 or cerulein.

Technology Process of (3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine

There total 9 articles about (3S)-N-[3-Hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyriMidinyl)aMino] benzoyl]glycyl-3-(3-broMo-5-t-butylphenyl)-beta-alanine 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:

(3S)-N-[3-hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl)amino]benzoyl]glycyl-3-(3-bromo-5-tert-butylphenyl)-β-alanine ethyl ester (1564286-57-2) → (3S)-N-[3-hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl)amino]benzoyl]glycyl-3-[3-bromo-5-(1,1-dimethylethyl)phenyl]-β-alanine (1564286-55-0)

Guidance literature:

With lithium hydroxide monohydrate; In water; acetonitrile; at 20 ℃; for 1.5h;

Reference yield:

3-bromo-5-formyl-tert-butylbenzene (241155-85-1) → (3S)-N-[3-hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl)amino]benzoyl]glycyl-3-[3-bromo-5-(1,1-dimethylethyl)phenyl]-β-alanine (1564286-55-0)

Guidance literature:

Multi-step reaction with 6 steps

1.1: ammonium acetate / isopropyl alcohol / 3 h / Inert atmosphere; Reflux

2.1: hydrogenchloride / 1.5 h / Reflux

3.1: sodium hydroxide; water / pH Ca_. 12

3.2: 22 h / 20 °C / pH 8.2 / Resolution of racemate; Enzymatic reaction

4.1: hydrogenchloride / 2 h / Reflux

5.1: benzotriazol-1-ol / N,N-dimethyl-formamide; dichloromethane / 0.17 h / Cooling with ice; Inert atmosphere

5.2: 20 °C / Inert atmosphere

6.1: lithium hydroxide monohydrate / water; acetonitrile / 1.5 h / 20 °C

With hydrogenchloride; lithium hydroxide monohydrate; ammonium acetate; water; benzotriazol-1-ol; sodium hydroxide; In dichloromethane; water; N,N-dimethyl-formamide; isopropyl alcohol; acetonitrile;

Reference yield:

3-amino-3-(3-bromo-5-tert-butylphenyl)propionic acid (1541197-65-2) → (3S)-N-[3-hydroxy-5-[(1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl)amino]benzoyl]glycyl-3-[3-bromo-5-(1,1-dimethylethyl)phenyl]-β-alanine (1564286-55-0)

Guidance literature:

Multi-step reaction with 5 steps

1.1: hydrogenchloride / 1.5 h / Reflux

2.1: sodium hydroxide; water / pH Ca_. 12

2.2: 22 h / 20 °C / pH 8.2 / Resolution of racemate; Enzymatic reaction

3.1: hydrogenchloride / 2 h / Reflux

4.1: benzotriazol-1-ol / N,N-dimethyl-formamide; dichloromethane / 0.17 h / Cooling with ice; Inert atmosphere

4.2: 20 °C / Inert atmosphere

5.1: lithium hydroxide monohydrate / water; acetonitrile / 1.5 h / 20 °C

With hydrogenchloride; lithium hydroxide monohydrate; water; benzotriazol-1-ol; sodium hydroxide; In dichloromethane; water; N,N-dimethyl-formamide; acetonitrile;

upstream raw materials:

3-bromo-5-formyl-tert-butylbenzene

3-amino-3-(3-bromo-5-tert-butylphenyl)propionic acid

2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetic acid

3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoic acid

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