Cassamine

Base Information

• Chemical Name: Cassamine
• CAS No.: 471-71-6
• Molecular Formula: C₂₅H₃₉NO₅
• Molecular Weight: 433.588
• UNII: KI89P9POHB
• ChEMBL ID: CHEMBL4065961
• Nikkaji Number: J5.945E
• Wikidata: Q27282265
• Mol file: 471-71-6.mol

Synonyms:Cassamine;Cassamin;Cassamine [MI];KI89P9POHB;471-71-6;1-Phenanthrenecarboxylic acid, 7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,4a,8-trimethyl-9-oxo-, methyl ester, (1S,4aR,4bS,7E,8R,8aS,10aR)-;UNII-KI89P9POHB;CHEMBL4065961;(1S-(1alpha,4aalpha,4bbeta,7E,8beta,8aalpha,10abeta))-7-(2-(2-(Dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-1,4a,8-trimethyl-9-oxo-1-phenanthrenecarboxylic acid methyl ester;Q27282265;(1S-(1.ALPHA.,4A.ALPHA.,4B.BETA.,7E,8.BETA.,8A.ALPHA.,10A.BETA.))-7-(2-(2-(DIMETHYLAMINO)ETHOXY)-2-OXOETHYLIDENE)TETRADECAHYDRO-1,4A,8-TRIMETHYL-9-OXO-1-PHENANTHRENECARBOXYLIC ACID METHYL ESTER

Chemical Property of Cassamine

Chemical Property:

• Melting Point: 86-87°
• Boiling Point: 521.5°Cat760mmHg
• Flash Point: 269.2°C
• PSA: 72.91000
• Density: 1.107g/cm³
• LogP: 3.63840
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 433.28282334
• Heavy Atom Count: 31
• Complexity: 759

Purity/Quality:

99% ^*data from raw suppliers

CASSAMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCCC(C3CC2=O)(C)C(=O)OC)C
• Isomeric SMILES: C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3CC2=O)(C)C(=O)OC)C