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[ CAS No. 189623-45-8 ] {[proInfo.proName]}

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Chemical Structure| 189623-45-8
Chemical Structure| 189623-45-8
Structure of 189623-45-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 189623-45-8 ]

CAS No. :189623-45-8 MDL No. :MFCD31707550
Formula : C23H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RRHISRBSXBFRLC-VNTMZGSJSA-N
M.W : 358.43 Pubchem ID :11222079
Synonyms :

Calculated chemistry of [ 189623-45-8 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.39
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 111.76
TPSA : 43.18 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.72
Log Po/w (XLOGP3) : 4.03
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 3.86
Log Po/w (SILICOS-IT) : 5.3
Consensus Log Po/w : 3.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.8
Solubility : 0.00571 mg/ml ; 0.0000159 mol/l
Class : Moderately soluble
Log S (Ali) : -4.64
Solubility : 0.00821 mg/ml ; 0.0000229 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.52
Solubility : 0.000108 mg/ml ; 0.000000301 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.8

Safety of [ 189623-45-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 189623-45-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 189623-45-8 ]

[ 189623-45-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 664355-35-5 ]
  • [ 189623-45-8 ]
YieldReaction ConditionsOperation in experiment
100 g With titanium(IV) isopropylate at 145℃; for 8h;
  • 2
  • [ 180186-94-1 ]
  • [ 74-88-4 ]
  • (3aR,3a'R,8aS,8a'S)-2,2'-(propane-2,2-diyl)bis(8,8a-dihydro-3aH-indeno[1,2-d]oxazole) [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% Stage #1: bis[(3aR,8aS)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl]methane With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; diisopropylamine In tetrahydrofuran at -20℃; for 3h; Stage #2: methyl iodide In tetrahydrofuran at 60℃; for 24h;
100% Stage #1: bis[(3aR,8aS)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl]methane With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; diisopropylamine In tetrahydrofuran at -20℃; for 3h; Inert atmosphere; Schlenk technique; Stage #2: methyl iodide In tetrahydrofuran at -20 - 60℃; for 24h; Inert atmosphere; Schlenk technique;
56.2% Stage #1: bis[(3aR,8aS)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl]methane With N,N,N,N,-tetramethylethylenediamine; lithium diisopropyl amide In tetrahydrofuran; n-heptane; ethylbenzene at -78 - -20℃; for 3h; Stage #2: methyl iodide In tetrahydrofuran; n-heptane; ethylbenzene at -78 - 20℃; Further stages.;
Stage #1: bis[(3aR,8aS)-8,8a-dihydro-3aH-indeno[1,2-d]oxazol-2-yl]methane With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; diisopropylamine In tetrahydrofuran; hexane for 3h; Inert atmosphere; Schlenk technique; Stage #2: methyl iodide In tetrahydrofuran; hexane at -20 - 60℃; for 24h; Inert atmosphere;

  • 3
  • [ 7321-55-3 ]
  • [ 136030-00-7 ]
  • (3aR,3a'R,8aS,8a'S)-2,2'-(propane-2,2-diyl)bis(8,8a-dihydro-3aH-indeno[1,2-d]oxazole) [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With zinc trifluoromethanesulfonate In toluene for 48h; Heating;
71% Stage #1: 2,2-dimethylmalononitrile With zinc trifluoromethanesulfonate In toluene for 0.0833333h; Inert atmosphere; Stage #2: (1R,2S)-1-Amino-2-indanol In toluene for 24h; Reflux; Inert atmosphere;
  • 4
  • [ 136030-00-7 ]
  • [ 189623-45-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 40 percent / CH2Cl2 / Heating 2.1: TMEDA; iPr2NH; nBuLi / tetrahydrofuran / 3 h / -20 °C 2.2: 100 percent / tetrahydrofuran / 24 h / 60 °C
Multi-step reaction with 2 steps 1: triethylamine / CH2Cl2 / 2 h / 0 °C 2: 100 g / Ti(OiPr)4 / 8 h / 145 °C
Multi-step reaction with 2 steps 1.1: dichloromethane / 24 h / 45 °C / Inert atmosphere 2.1: sodium hydride / tetrahydrofuran; mineral oil / 30 min / 0 °C / Inert atmosphere 2.2: 3 h / 50 °C / Inert atmosphere
  • 5
  • [ 5659-93-8 ]
  • [ 189623-45-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / CH2Cl2 / 2 h / 0 °C 2: 100 g / Ti(OiPr)4 / 8 h / 145 °C
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[ 189623-45-8 ]

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A914148[ 175166-51-5 ]

(3aS,3'aS,8aR,8'aR)-2,2'-(1-Methylethylidene)bis[3a,8a-dihydro-8H-Indeno[1,2-d]oxazole

Reason: Optical isomers