Caldariomycin

Base Information

• Chemical Name: Caldariomycin
• CAS No.: 465-61-2
• Molecular Formula: C₅H₈Cl₂O₂
• Molecular Weight: 171.023
• UNII: 0QES949FRO
• DSSTox Substance ID: DTXSID80196859
• Nikkaji Number: J5.893I
• Wikidata: Q27237104
• Mol file: 465-61-2.mol

Synonyms:CALDARIOMYCIN;465-61-2;UNII-0QES949FRO;0QES949FRO;1,3-Cyclopentanediol, 2,2-dichloro-, (1S-trans)-;LUTEIG;CALDARIOMYCIN [MI];C5H8Cl2O2;DTXSID80196859;Q27237104;(1S-TRANS)-2,2-DICHLORO-1,3-CYCLOPENTANEDIOL;1,3-CYCLOPENTANEDIOL, 2,2-DICHLORO-, (1S,3S)-

Chemical Property of Caldariomycin

Chemical Property:

• Vapor Pressure: 8.95E-05mmHg at 25°C
• Melting Point: 121°
• Boiling Point: 303.4°C at 760 mmHg
• Flash Point: 137.3°C
• PSA: 40.46000
• Density: 1.51g/cm³
• LogP: 0.67590
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 169.9901349
• Heavy Atom Count: 9
• Complexity: 104

Purity/Quality:

99% ^*data from raw suppliers

CALDARIOMYCIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(C(C1O)(Cl)Cl)O
• Isomeric SMILES: C1C[C@@H](C([C@H]1O)(Cl)Cl)O

Technology Process of Caldariomycin

There total 2 articles about Caldariomycin 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:

2,2-Dichlor-cyclopentan-1,3-dion (14203-21-5) → 2.2-Dichlor-cyclopentan-1r, 3t-diol (465-61-2,13373-43-8,13373-59-6)

Guidance literature:

With lithium borohydride; In diethyl ether;

DOI:10.1021/jo01349a012

Reference yield:

→ 2.2-Dichlor-trans-1.3-cyclopentandiol (465-61-2,13373-43-8,13373-59-6)

Guidance literature:

2.2-Dichlor-1.3-cyclohexandion, LiAlH4/Ac. (-2grad), Gemisch v. Stereoisomeren;

Reference yield:

sulfuric acid (7664-93-9) + (+)-2.2-Dichlor-cyclopentandiol-(1r.3t) (465-61-2,13373-43-8,13373-59-6) → succinic acid (110-15-6)

Guidance literature:

upstream raw materials:

2,2-Dichlor-cyclopentan-1,3-dion

Downstream raw materials:

succinic acid

cyclopentanone