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Substance Name: Cinchonine, compd. with mandelic acid
RN: 69470-37-7
InChIKey: XBTKTVWGGJAGRB-UHFFFAOYSA-N

Molecular Formula

  • C19-H21-N2-O.C8-H8-O3

Molecular Weight

  • 446.544
 
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Names and Synonyms

Synonym

  • Cinchonan-9-ol, (9S)-, mono(alpha-hydroxybenzeneacetate) (salt)

Systematic Name

  • Cinchonine, compd. with mandelic acid

Registry Numbers

CAS Registry Number

  • 69470-37-7

System Generated Number

  • 0069470377

Molecular Formulas

Molecular Formula

  • C19-H21-N2-O.C8-H8-O3

Molecular Formula Fragments

  • C19-H21-N2-O
  • C8-H8-O3
  • COMPONENT

Structure Descriptors

InChI

1S/C19H22N2O.C8H8O3/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;9-7(8(10)11)6-4-2-1-3-5-6/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1-5,7,9H,(H,10,11)

InChIKey

XBTKTVWGGJAGRB-UHFFFAOYSA-N

Smiles

C1[C@@H]([N@@H+]2C[C@@H]([C@@H]1CC2)C=C)[C@@H](c1c2c(cccc2)ncc1)O.c1(ccccc1)[C@@H](C(=O)[O-])O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02528,