Napsagatran hydrate

Base Information

• Chemical Name: Napsagatran hydrate
• CAS No.: 159668-20-9
• Molecular Formula: C26H34 N6 O6 S . H2 O
• Molecular Weight: 576.665
• UNII: VL5IZU8PF8
• Wikidata: Q27291877
• NCI Thesaurus Code: C90703
• ChEMBL ID: CHEMBL3989664
• Mol file: 159668-20-9.mol

Synonyms:N-(N4-(((S)-1-amidino-3-piperidinyl)methyl)-N2-(2-naphthalenesulfonyl)-L-asparaginyl)-N-cyclopropylglycine;napsagatran;Ro 46-6240;Ro-46-6240

Chemical Property of Napsagatran hydrate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 916.5°Cat760mmHg
• Flash Point: 508.1°C
• PSA: 203.60000
• Density: g/cm³
• LogP: 3.21030
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 576.23661868
• Heavy Atom Count: 40
• Complexity: 1030

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CN(C1)C(=N)N)CNC(=O)CC(C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3.O
• Isomeric SMILES: C1C[C@H](CN(C1)C(=N)N)CNC(=O)C[C@@H](C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3.O
• Uses: Antithrombotic.