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Substance Name: Thebaine picrate
RN: 5967-77-1
InChIKey: WEPFXSCELSRBIY-VVUKEGRVSA-N

Molecular Weight

  • 540.4826
 
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Names and Synonyms

  • Thebaine picrate

Registry Numbers

CAS Registry Number

  • 5967-77-1

System Generated Number

  • 0005967771

Structure Descriptors

InChI

1S/C19H21NO3.C6H3N3O7/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7,13,18H,8-10H2,1-3H3;1-2,10H/t13-,18?,19+;/m1./s1

InChIKey

WEPFXSCELSRBIY-VVUKEGRVSA-N

Smiles

c12c3c(ccc1C[C@@H]1C=4[C@@]2([C@@H](O3)C(=CC4)OC)CC[N@@H+]1C)OC.c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-])[N+](=O)[O-]

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.440 (none)   EST
Water Solubility 0.342 mg/L 25 EST
Vapor Pressure 4.56E-20 mm Hg 25 EST
Henry's Law Constant 7.79E-27 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.41E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.