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1869118-25-1

1869118-25-1 Structure

1869118-25-1 Structure
IdentificationBack Directory
[Name]

1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
[CAS]

1869118-25-1
[Synonyms]

1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester
[EINECS(EC#)]

813-192-3
[Molecular Formula]

C15H17NO4
[MDL Number]

MFCD31645823
[MOL File]

1869118-25-1.mol
[Molecular Weight]

275.3
Chemical PropertiesBack Directory
[Boiling point ]

452.3±45.0 °C(Predicted)
[density ]

1.267±0.06 g/cm3(Predicted)
[pka]

4.28±0.20(Predicted)
[InChI]

InChI=1S/C15H17NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18)
[InChIKey]

HFBYGZWWAMZBID-UHFFFAOYSA-N
[SMILES]

N1(C(OCC2=CC=CC=C2)=O)CC(CC)=C(C(O)=O)C1
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302
[Precautionary statements ]

P264-P270-P301+P312-P330-P501
Hazard InformationBack Directory
[Uses]

1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid is a pharmaceutical intermediate compound used in the synthesis of Upadacitinib, a Janus kinase (JAK) inhibitor approved by the FDA for the treatment of various chronic inflammatory conditions such as moderate-to-severe rheumatoid arthritis (RA), psoriatic arthritis, atopic dermatitis, ankylosing spondylitis, Crohn's disease, and ulcerative colitis.
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