Duocarmycin B1

Base Information

Chemical Name:Duocarmycin B1
CAS No.:124325-93-5
Molecular Formula:C₂₆H₂₆BrN₃O₈
Molecular Weight:588.412
Hs Code.:
ChEMBL ID:CHEMBL322666
DSSTox Substance ID:DTXSID50924782
Metabolomics Workbench ID:114337
Nikkaji Number:J330.490F
Wikidata:Q77369518
Mol file:124325-93-5.mol

Synonyms:duocarmycin B1

Suppliers and Price of Duocarmycin B1

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 2 raw suppliers

Chemical Property of Duocarmycin B1

Chemical Property:

Vapor Pressure:1.85E-27mmHg at 25°C
Boiling Point:812.1°Cat760mmHg
Flash Point:444.9°C
Density:1.545g/cm³
XLogP3:3.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:6
Exact Mass:587.09033
Heavy Atom Count:38
Complexity:956

Purity/Quality:: ≥95% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1(C(=O)C2=C3CC(CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)Br)C(=O)OC
Isomeric SMILES:C[C@@]1(C(=O)C2=C3C[C@@H](CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)Br)C(=O)OC

Technology Process of Duocarmycin B1

There total 1 articles about Duocarmycin B1 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: 17.0%

: 118292-34-5
duocarmycin A

: 124325-94-6
duocarmycin B₂

: 124325-93-5
duocarmycin B₁

Guidance literature:: With potassium bromide; In acetone; for 12h; Ambient temperature;
DOI:10.1248/cpb.43.378

Reference yield: 99.0%

: 18162-48-6
tert-butyldimethylsilyl chloride

: 124325-93-5
duocarmycin B₁

: 140447-72-9
9-O-tert-butyldimethylsilylduocarmycin B1

Guidance literature:: With 1H-imidazole; In N,N-dimethyl-formamide; at 0 ℃; for 3h;
DOI:10.1248/cpb.44.933

Reference yield: 79.0%

: 109-01-3
1-methyl-piperazine

: 7693-46-1
4-Nitrophenyl chloroformate

: 124325-93-5
duocarmycin B₁

: 8-bromo-2-methyl-4-(4-methyl-piperazine-1-carbonyloxy)-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[3,2-f]quinoline-2-carboxylic acid methyl ester; hydrochloride

Guidance literature:: 4-Nitrophenyl chloroformate; duocarmycin B₁; With triethylamine; In dichloromethane; at -78 ℃;

1-methyl-piperazine; at 0 ℃;
DOI:10.1016/S0960-894X(99)00518-1