(2S)-1-[4-(1,3-Benzothiazol-2-Yl-Methylamino)Piperidin-1-Yl]-3-(3,4-Difluorophenoxy)Propan-2-Ol
[CAS# 144665-07-6]

Identification

• Name: (2S)-1-[4-(1,3-Benzothiazol-2-Yl-Methylamino)Piperidin-1-Yl]-3-(3,4-Difluorophenoxy)Propan-2-Ol
• Synonyms: (2S)-1-[4-(1,3-Benzothiazol-2-Yl-Methyl-Amino)-1-Piperidyl]-3-(3,4-Difluorophenoxy)Propan-2-Ol; (2S)-1-[4-(1,3-Benzothiazol-2-Yl-Methylamino)-1-Piperidinyl]-3-(3,4-Difluorophenoxy)Propan-2-Ol; (2S)-1-[4-(1,3-Benzothiazol-2-Yl-Methyl-Amino)Piperidin-1-Yl]-3-(3,4-Difluorophenoxy)Propan-2-Ol
• Molecular Formula: C₂₂H₂₅F₂N₃O₂S
• Molecular Weight: 433.52
• CAS Registry Number: 144665-07-6
• SMILES: [C@H](CN3CCC(N(C1=NC2=C(S1)C=CC=C2)C)CC3)(COC4=CC=C(C(=C4)F)F)O
• InChI: 1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
• InChIKey: OZFSWVOEXHGDES-INIZCTEOSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 579.8±60.0°C at 760 mmHg (Cal.)
• Flash point: 304.5±32.9°C (Cal.)

References

• (1): O. M. Peeters, N. M. Blaton and C. J. De Ranter. (+)-(S)-1-{4-[(2-Benzothiazolyl)(methyl)amino]piperidyl}-3-(3,4-difluorophenoxy)-2-propanol (Lubeluzole), Acta Cryst. (1995). C51, 2129-2132