8-HYDROXYJULOLIDINE CAS#: 41175-50-2; ChemWhat Code: 60806

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name8-HYDROXYJULOLIDINE
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol
Molecular StructureStructure of 8-Hydroxyjulolidine CAS 41175-50-2
CAS Registry Number 41175-50-2
EINECS Number255-247-9
MDL NumberMFCD00006918
Beilstein Registry NumberNo data available
Synonyms8-hydroxyjulolidine, 8-hydroxy-2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizine, 2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-8-ol, 1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-8-ol, 2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-8-ol, 2,3,6,7-tetrahydro-1,5-benzo[H]quinolidine-8-ol, 4-diethyl-1,2,3,4-tetrahydroquinoxaline
Molecular FormulaC12H15NO
Molecular Weight189.25
InChIInChI=1S/C12H15NO/c14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13/h5-6,14H,1-4,7-8H2
InChI KeyFOFUWJNBAQJABO-UHFFFAOYSA-N
Canonical SMILESc1cc(c2c3c1CCCN3CCC2)O
Patent Information
Patent IDTitlePublication Date
WO2017/59308METHODS FOR SYNTHESIZING RHODAMINE DYES2017

Physical Data

AppearanceWhite powder
SolubilitySoluble in water (partly), ethanol, chloroform, methanol, and acetone.
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
126 – 128
126 – 130
128.5 – 130.5ethanol
134 – 136
135

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzOriginal Text (NMR Spectroscopy)
Chemical shifts, Spectrum1Hchloroform-d1300
Chemical shifts1Hdimethylsulfoxide-d6400
Chemical shifts1Hdimethylsulfoxide-d6400NMR (400 MHz, DMSO-d6): d 8.62 (s, 1H), 6.47 (d, 1H, J = 8.0 Hz), 5.99 (d, 1H, J = 8.0 Hz), 3.01-2.96 (m, 4H), 2.57-2.48 (m, 4H), 1.85-1.79 (m, 4H).
Chemical shifts13Cdimethylsulfoxide-d610013C NMR (100 MHz, DMSO-d6): d 153.0, 143.6, 126.1, 111.9, 107.7, 103.0, 49.6, 49.1, 26.7, 22.1, 21.4, 21.0.
Chemical shifts, Spectrum1Hchloroform-d1500
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrumacetonitrile267, 303, 462
Absorption maxima
Description (Mass Spectrometry)
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum
high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum
high resolution mass spectrometry (HRMS), fast atom bombardment (FAB), spectrum
8-HYDROXYJULOLIDINE CAS#: 41175-50-2 HPLCHPLC of 8-Hydroxyjulolidine CAS 41175-50-2

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 8-HYDROXYJULOLIDINE CAS 41175-50-2
Route of Synthesis (ROS) of 8-HYDROXYJULOLIDINE CAS 41175-50-2
ConditionsYield
With trichlorophosphate at 0 – 80℃; for 1.25h; Inert atmosphere;97.6%
Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 4℃; for 0.25h;
Stage #2: 8-hydroxyjulolidine at 20 – 100℃; for 1h;		94%
Stage #1: N,N-dimethyl-formamide With trichlorophosphate at 4℃; for 0.25h;
Stage #2: 8-hydroxyjulolidine In water at 4 – 100℃; for 2.5h;		94%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNot dangerous goods
Under the room temperature and away from light
HS CodeNo data availabe
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight189.257
logP2.353
HBA1
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)23.47
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
8-HYDROXYJULOLIDINE CAS#: 41175-50-2 used as OLED intermediates.
8-HYDROXYJULOLIDINE CAS#: 41175-50-2 used as fluorescent materials.
8-HYDROXYJULOLIDINE CAS#: 41175-50-2 used as fluorescent probes.
8-HYDROXYJULOLIDINE CAS#: 41175-50-2 used as pharmaceutical intermediates.

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