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Substance Name: beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)
RN: 114162-64-0
InChIKey: JXCKZXHCJOVIAV-CYRSAHDMSA-N

Classification Code

  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C14-H13-Br-Cl-N-O7.C6-H13-N

Molecular Weight

  • 521.7894
 
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Names and Synonyms

  • beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)

Registry Numbers

CAS Registry Number

  • 114162-64-0

Other Registry Number

  • 1407592-39-5

System Generated Number

  • 0114162640

Molecular Formulas

Molecular Formula

  • C14-H13-Br-Cl-N-O7.C6-H13-N

Molecular Formula Fragments

  • C14-H13-Br-Cl-N-O7
  • C6-H13-N
  • COMPONENT

Structure Descriptors

InChI

1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1

InChIKey

JXCKZXHCJOVIAV-CYRSAHDMSA-N

Smiles

[C@@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)Oc1c2c(c(ccc2[nH]c1)Br)Cl)C(=O)O.NC1CCCCC1