Orbofiban acetate hydrate

Base Information

• Chemical Name: Orbofiban acetate hydrate
• CAS No.: 165800-05-5
• Molecular Formula: C17H25N5O3
• Molecular Weight: 347.4121
• UNII: UP77J8QOVX
• Wikidata: Q27291182
• NCI Thesaurus Code: C170260
• ChEMBL ID: CHEMBL3989900
• Mol file: 165800-05-5.mol

Synonyms:N(((3)-1-(p-amidino-phenyl)-2-oxo-3-pyrrolidinyl)carbamoyl)-beta-alanine,ethyl ester, monoacetate quadrantihydrate;orbofiban;orofiban;orofiban acetate;SC 57099B;SC-57099B;SC57099B

Chemical Property of Orbofiban acetate hydrate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 722.83000
• Density: 1.32g/cm³
• LogP: 7.45410
• Hydrogen Bond Donor Count: 21
• Hydrogen Bond Acceptor Count: 29
• Rotatable Bond Count: 32
• Exact Mass: 1702.79509908
• Heavy Atom Count: 121
• Complexity: 576

Purity/Quality:

ORBOFIBAN ACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O
• Isomeric SMILES: CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O