4-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide

Base Information

• Chemical Name: 4-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide
• CAS No.: 78654-44-1
• Molecular Formula: C20H29N3O7
• Molecular Weight: 423.4602
• DSSTox Substance ID: DTXSID501113106
• Nikkaji Number: J37.378H
• Wikidata: Q104975769
• ChEMBL ID: CHEMBL1192906
• Mol file: 78654-44-1.mol

Synonyms:78654-44-1;Amicoumacin-A;C20H29N3O7;UNII-5244TX8CTI;Adipamide, 4-amino-2,3-dihydroxy-N-(1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl)-;4-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide;SCHEMBL3362288;CHEMBL1192906;DTXSID501113106;C20-H29-N3-O7;3-Amino-2,3-dideoxy-N6-[1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl]hexaramide

Chemical Property of 4-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide

Chemical Property:

• Vapor Pressure: 1.72E-31mmHg at 25°C
• Boiling Point: 859.6°Cat760mmHg
• PKA: 9.79±0.40(Predicted)
• Flash Point: 473.7°C
• PSA: 189.68000
• Density: 1.351g/cm³
• LogP: 1.61940
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 423.20055027
• Heavy Atom Count: 30
• Complexity: 630

Purity/Quality:

AMICOUMACIN A 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C(CC(=O)N)N)O)O

Technology Process of 4-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide

There total 1 articles about 4-amino-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide 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:

Amicoumacin C → Amicoumacin A (77688-88-1,78654-44-1)

Guidance literature:

With ammonia; In methanol; at 5 ℃; for 2h; Yield given;

DOI:10.1271/bbb1961.46.2659

Reference yield:

Amicoumacin A (77688-88-1,78654-44-1) → Acetic acid 3-{1-[2,3-diacetoxy-5-carbamoyl-4-(2,4-dinitro-phenylamino)-pentanoylamino]-3-methyl-butyl}-1-oxo-isochroman-8-yl ester

Guidance literature:

Multi-step reaction with 2 steps

1: acetone / 0.5 h / Ambient temperature

2: pyridine / 1 h

With pyridine; In acetone;

DOI:10.1271/bbb1961.46.2659

Reference yield:

Amicoumacin A (77688-88-1,78654-44-1) → Amicoumacin B (82768-33-0)

Guidance literature:

With sodium hydrogencarbonate; at 37 ℃; for 48h; Yield given;

DOI:10.1271/bbb1961.46.2659

Downstream raw materials:

4-(2,4-Dinitro-phenylamino)-2,3-dihydroxy-hexanedioic acid 6-amide 1-{[1-(8-hydroxy-1-oxo-isochroman-3-yl)-3-methyl-butyl]-amide}

Amicoumacin B

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