Bicillin C-R
[CAS# 8069-87-2]

Identification

• Name: Bicillin C-R
• Synonyms: 4-Aminobenzoic Acid 2-Diethylaminoethyl Ester; N,N'-Dibenzylethane-1,2-Diamine; (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; 4-Aminobenzoic Acid 2-Diethylaminoethyl Ester; Benzyl-[2-(Benzylamino)Ethyl]Amine
• Molecular Formula: C₇₇H₉₄N₁₀O₁₄S₃
• Molecular Weight: 1479.83
• CAS Registry Number: 8069-87-2
• 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.[C@H]78SC([C@@H](N7C(=O)[C@H]8NC(=O)CC9=CC=CC=C9)C(=O)O)(C)C.C(OC(=O)C%10=CC=C(N)C=C%10)CN(CC)CC.C(NCCNCC%11=CC=CC=C%11)C%12=CC=CC=C%12
• InChI: 1S/3C16H18N2O4S.C16H20N2.C13H20N2O2/c3*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;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2;5-8H,3-4,9-10,14H2,1-2H3/t3*11-,12+,14-;;/m111../s1
• InChIKey: LZVVYYJRTRDVNF-JFGBDZIUSA-N

Properties

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