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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 19:29, 16 February 2012 (Saving copy of the {{chembox}} taken from revid 470417527 of page A-68930 for the Chem/Drugbox validation project (updated: 'ChEMBL', 'StdInChI', 'CASNo').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 19:29, 16 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 470417527 of page A-68930 for the Chem/Drugbox validation project (updated: 'ChEMBL', 'StdInChI', 'CASNo').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 470417527 of page A-68930 with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Stereo, Kekulé skeletal formula of A-68930
Names
IUPAC name (1R,3S)-1-(Aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
Identifiers
CAS Number
3D model (JSmol)
ChEMBL
ChemSpider
MeSH A+68930
PubChem CID
InChI
  • InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1Key: SUHGRZPINGKYNV-GJZGRUSLSA-N
SMILES
  • Oc1c(O)ccc2c1C(O2CN)c3ccccc3
Properties
Chemical formula C16H17NO3
Molar mass 271.316 g·mol
log P 1.175
Acidity (pKa) 9.491
Basicity (pKb) 4.506
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound
  1. CID 122324 from PubChem