Phenyracilline
[CAS# 7009-88-3]

Identification

• Name: Phenyracilline
• Synonyms: (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[(1-Oxo-2-Phenylethyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[(1-Oxo-2-Phenylethyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; 2,5-Diphenylpiperazine; 2,5-Diphenylpiperazine; (2S,5R,6R)-7-Keto-3,3-Dimethyl-6-[(2-Phenylacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-7-Keto-3,3-Dimethyl-6-[(2-Phenylacetyl)Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₄₈H₅₄N₆O₈S₂
• Molecular Weight: 907.11
• CAS Registry Number: 7009-88-3
• EINECS: 230-290-6
• SMILES: [C@H]12SC([C@@H](N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)C(=O)O)(C)C.[C@H]45SC([C@@H](N4C(=O)[C@H]5NC(=O)CC6=CC=CC=C6)C(=O)O)(C)C.C9=C(C7NCC(NC7)C8=CC=CC=C8)C=CC=C9
• InChI: 1S/2C16H18N2O4S.C16H18N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-13(8-4-1)15-11-18-16(12-17-15)14-9-5-2-6-10-14/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,15-18H,11-12H2/t2*11-,12+,14-;/m11./s1
• InChIKey: IAKOCPCZBRUQBM-ANPZCEIESA-N

Properties

• Boiling point: 663.3°C at 760 mmHg (Cal.)
• Flash point: 355°C (Cal.)