(S-(R*,R*))-alpha-(1-(Methylamino)ethyl)-Benzenemethanol sulfate (2:1) (salt) mixt. with (S)-gamma-(4-bromophenyl)-N,N-dimethyl-2-pyridinepropanamine (Z)-2-butenedioate
[CAS# 76404-09-6]

Identification

• Name: (S-(R*,R*))-alpha-(1-(Methylamino)ethyl)-Benzenemethanol sulfate (2:1) (salt) mixt. with (S)-gamma-(4-bromophenyl)-N,N-dimethyl-2-pyridinepropanamine (Z)-2-butenedioate
• Synonyms: (2R)-2-(4-Bromophenyl)-N,N-Dimethyl-2-(2-Pyridyl)Ethanamine; But-2-Enedioic Acid; (1S,2S)-2-Methylamino-1-Phenyl-Propan-1-Ol; Sulfuric Acid; (2R)-2-(4-Bromophenyl)-N,N-Dimethyl-2-(2-Pyridyl)Ethanamine; But-2-Enedioic Acid
• Molecular Formula: C₃₉H₅₃BrN₄O₁₀S
• Molecular Weight: 849.83
• CAS Registry Number: 76404-09-6
• SMILES: [C@H](C1=CC=C(Br)C=C1)(C2=NC=CC=C2)CN(C)C.[C@H](O)(C3=CC=CC=C3)[C@@H](NC)C.[C@H](O)(C4=CC=CC=C4)[C@@H](NC)C.O=[S](=O)(O)O.O=C(O)\C=C\C(=O)O
• InChI: 1S/C15H17BrN2.2C10H15NO.C4H4O4.H2O4S/c1-18(2)11-14(15-5-3-4-10-17-15)12-6-8-13(16)9-7-12;2*1-8(11-2)10(12)9-6-4-3-5-7-9;5-3(6)1-2-4(7)8;1-5(2,3)4/h3-10,14H,11H2,1-2H3;2*3-8,10-12H,1-2H3;1-2H,(H,5,6)(H,7,8);(H2,1,2,3,4)/b;;;2-1+;/t14-;2*8-,10+;;/m000../s1
• InChIKey: JLVGFGSGVQSVIE-GCKIAOFISA-N

Properties

• Boiling point: 391.8°C at 760 mmHg (Cal.)
• Flash point: 190.7°C (Cal.)