Roxifiban acetate
[CAS# 176022-59-6]

Identification

• Name: Roxifiban acetate
• Synonyms: Acetic Acid; Methyl (2S)-2-(Butoxycarbonylamino)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-Dihydroisoxazol-5-Yl]Acetyl]Amino]Propanoate; Acetic Acid; (2S)-2-[(Butoxy-Oxomethyl)Amino]-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-Dihydroisoxazol-5-Yl]-1-Oxoethyl]Amino]Propanoic Acid Methyl Ester; Acetic Acid; (2S)-3-[[2-[(5R)-3-(4-Amidinophenyl)-4,5-Dihydroisoxazol-5-Yl]Acetyl]Amino]-2-(Butoxycarbonylamino)Propionic Acid Methyl Ester
• Molecular Formula: C₂₃H₃₃N₅O₈
• Molecular Weight: 507.54
• CAS Registry Number: 176022-59-6
• SMILES: [C@H]2(ON=C(C1=CC=C(C=C1)C(=N)N)C2)CC(=O)NC[C@H](NC(OCCCC)=O)C(OC)=O.CC(=O)O
• InChI: 1S/C21H29N5O6.C2H4O2/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23;1-2(3)4/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29);1H3,(H,3,4)/t15-,17+;/m1./s1
• InChIKey: WDEMHBVIYZGQCD-KALLACGZSA-N

Properties

• Boiling point: 764.3°C at 760 mmHg (Cal.)
• Flash point: 416.1°C (Cal.)