Marein

Base Information

• Chemical Name: Marein
• CAS No.: 535-96-6
• Molecular Formula: C21H22 O11
• Molecular Weight: 450.399
• European Community (EC) Number: 208-623-1
• UNII: CY787E65J4
• DSSTox Substance ID: DTXSID601029273
• Nikkaji Number: J107.415F,J3.585.377D
• Wikipedia: Marein
• Wikidata: Q15426199
• ChEMBL ID: CHEMBL490510
• Mol file: 535-96-6.mol

Synonyms:marein

Chemical Property of Marein

Chemical Property:

• Melting Point: 197-202°C
• Boiling Point: 835.4±65.0 °C(Predicted)
• PKA: 6.92±0.40(Predicted)
• Flash Point: 293.5oC
• PSA: 197.37000
• Density: 1.664±0.06 g/cm3(Predicted)
• LogP: -0.41620
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 450.11621151
• Heavy Atom Count: 32
• Complexity: 658

Purity/Quality:

≥98% ^*data from raw suppliers

Marein 98.65% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
• Isomeric SMILES: C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O