Atecegatran

Base Information

• Chemical Name: Atecegatran
• CAS No.: 433937-74-7
• Molecular Formula: C21H21ClF2N4O4
• Molecular Weight: 466.8656464
• UNII: 497U7679T0
• Nikkaji Number: J3.112.971K
• Wikidata: Q27074503
• NCI Thesaurus Code: C166740
• Pharos Ligand ID: YD7J4K9Q2UUY
• Mol file: 433937-74-7.mol

Synonyms:AR-H067637

Chemical Property of Atecegatran

Chemical Property:

• PSA: 128.74000
• LogP: 3.30500
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 466.1219392
• Heavy Atom Count: 32
• Complexity: 693

Purity/Quality:

(2S)-N-[[4-(AMINOIMINOMETHYL)PHENYL]METHYL]-1-[(2R)-2-[3-CHLORO-5-(DIFLUOROMETHOXY)PHENYL]-2-HYDROXYACETYL]-2-AZETIDINECARBOXAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(C1C(=O)NCC2=CC=C(C=C2)C(=N)N)C(=O)C(C3=CC(=CC(=C3)Cl)OC(F)F)O
• Isomeric SMILES: C1CN([C@@H]1C(=O)NCC2=CC=C(C=C2)C(=N)N)C(=O)[C@@H](C3=CC(=CC(=C3)Cl)OC(F)F)O