InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1

【InChIKey】

InChIKey=SYIKUFDOYJFGBQ-YLAFAASESA-N

【SMILES】

C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

【MOL File】

TOFACITINIB CITRATE.mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:1

H bond acceptor:7

XLogP3:1.0

Bulk/Fine:F

3Material Safety Data Sheet(MSDS)

【WGK Germany】

4CML File

TOFACITINIB CITRATE.cml

Quick Release

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540737-29-9 TOFACITINIB CITRATE

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】