1-{4-[(1E)-N-{[4-Cyclohexyl-3-(trifluoromethyl)benzyl]oxy}ethanimidoyl]-2-ethylbenzyl}-3-azetidinecarboxylic acid | CAS No. 1230487-00-9

1-{4-[(1E)-N-{[4-Cyclohexyl-3-(trifluoromethyl)benzyl]oxy}ethanimidoyl]-2-ethylbenzyl}-3-azetidinecarboxylic acid

Basic Information

CAS Number

1230487-00-9

Molecular Formula

C29H35F3N2O3

Molecular Weight

516.6 g/mol

AD

Basic Physical Properties

Solubility

Insuluble (1.7E-4 g/L) (25 ºC),

CCc1cc(ccc1CN2CC(C2)C(=O)O)/C(=N/OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F)/C

InChI

InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+

InChIKey

KIHYPELVXPAIDH-HNSNBQBZSA-N

LogP

6.7727000000000075

Topological Polar Surface Area

62.13000000000001 Ų

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

777

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H320 Causes eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • BAF-312(SiponiMod)
  • 1-(4-[1-[(E)-4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino]-ethyl]-2-ethyl-benzyl)-azetidine-3-carboxylic acid
  • BAF 312
  • Siponimod
  • BAF312 (Siponimod)
  • BAF312
  • RR6P8L282I
  • Siponimod [INN]
  • 3-Azetidinecarboxylic acid, 1-((4-((1E)-1-(((4-cyclohexyl-3-(trifluoromethyl)phenyl)methoxy)imino)ethyl)-2-ethylphenyl)methyl)-
  • 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
  • Siponimod [WHO-DD]
  • 3-Azetidinecarboxylic acid, 1-[[4-[(1E)-1-[[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]

MDL Number

MFCD26142651

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