3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester

Base Information

• Chemical Name: 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester
• CAS No.: 81575-46-4
• Molecular Formula: C19H27 Cl2 N4 O3 S
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID601002063
• Wikidata: Q82996107
• Mol file: 81575-46-4.mol

Synonyms:3-(2,2-dichlorodiethyl)aminopropionic acid oxythiamine ester;DDAAOE;oxythiamine 3-(2,2-dichlorodiethyl)aminopropionate

Chemical Property of 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester

Chemical Property:

• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 461.1180923
• Heavy Atom Count: 29
• Complexity: 641

Purity/Quality:

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MSDS Files:

Useful:

• Canonical SMILES: CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCC(CC(=O)O)N(CCCl)CCCl
• Isomeric SMILES: CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CC[C@H](CC(=O)O)N(CCCl)CCCl

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