Calcium (S)-1-((S)-3-(((R)-2-(cyclohexanecarboxamido)propanoyl)thio)-2-methylpropanoyl)pyrrolidine-2-carboxylate

Base Information

• Chemical Name: Calcium (S)-1-((S)-3-(((R)-2-(cyclohexanecarboxamido)propanoyl)thio)-2-methylpropanoyl)pyrrolidine-2-carboxylate
• CAS No.: 85921-53-5
• Molecular Formula: C19H30 N2 O5 S . 1/2 Ca
• Molecular Weight: 835.10
• Mol file: 85921-53-5.mol

Synonyms:altiopril calcium;MC 838;MC-838;N-(3-N-cyclohexanecarbonyl-alanylthio)-2-(methylpropanoyl)proline calcium

Chemical Property of Calcium (S)-1-((S)-3-(((R)-2-(cyclohexanecarboxamido)propanoyl)thio)-2-methylpropanoyl)pyrrolidine-2-carboxylate

Chemical Property:

• Melting Point: ~190°
• Boiling Point: 658.9°Cat760mmHg
• Flash Point: 352.3°C
• PSA: 236.16000
• Density: 1.248g/cm³
• LogP: 4.58920
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 438.1501341
• Heavy Atom Count: 28
• Complexity: 576

Purity/Quality:

98%Min ^*data from raw suppliers

calcium((S)-3-(((cyclohexanecarbonyl)-D-alanyl)thio)-2-methylpropanoyl)-L-prolinate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)O.[Ca]
• Isomeric SMILES: C[C@H](CSC(=O)[C@@H](C)NC(=O)C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)O.[Ca]