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[ CAS No. 4532-33-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4532-33-6
Chemical Structure| 4532-33-6
Structure of 4532-33-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4532-33-6 ]

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Alternatived Products of [ 4532-33-6 ]

Product Details of [ 4532-33-6 ]

CAS No. :4532-33-6 MDL No. :MFCD18452402
Formula : C14H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :HDETUOZJFUNSKG-UHFFFAOYSA-N
M.W : 211.26 Pubchem ID :375150
Synonyms :

Calculated chemistry of [ 4532-33-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.26
TPSA : 25.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.72
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 4.04
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0198 mg/ml ; 0.0000936 mol/l
Class : Moderately soluble
Log S (Ali) : -3.94
Solubility : 0.0244 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.48
Solubility : 0.0007 mg/ml ; 0.00000331 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.67

Safety of [ 4532-33-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4532-33-6 ]

* 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 [ 4532-33-6 ]

[ 4532-33-6 ] Synthesis Path-Downstream   1~85

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YieldReaction ConditionsOperation in experiment
79% With lithium aluminium tetrahydride; In diethyl ether; dichloromethane; at 25℃; for 4.0h;Inert atmosphere; A mixture of 2 (40 mg, 0.156 mmol) and LiAlH4 (18 mg, 0.47 mmol) in a mixture of CH2Cl2-diethylether (20 mL, 1:1) was stirred at 25 C under nitrogen for 4 h. The reaction was quenched with 2 N HCl (10 mL). The reaction mixture was extracted with dichloromethane (20 mL x 3), and combined organic layer was dried over sodium sulfate. The solvent was removed under vacuum and the residue was purified by column chromatography (silica gel,2 % ethyl acetate in hexane) to give 4 [81] (26 mg, 79 %) as a pale yellow syrup, 1H NMR (400 MHz, CDCl3) delta 8.06 (br s, 1H), 7.93 (d, J = 8.0 Hz, 1H), 7.38 (s, 1H), 7.33-7.27 (m, 2H), 7.14-7.08 (m, 1H), 6.64 (s, 1H), 3.89 (s, 3H), 2.44 (s, 3H); 13C NMR (100 MHz, CDCl3) delta 144.29, 138.42, 128.40, 126.95, 124.45, 123.28, 122.49, 119.40, 118.10, 111.48, 109.86, 106.64, 54.42, 20.88; IR (Neat) numax 3037.36, 2978.16, 1605.85, 1030.91, 831.93 cm-1; MS: m/z 212.0 (M + H)+.
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  • tricarbonyl<(1-5-η)-cyclohexadienylium>iron tetrafluoroborate [ No CAS ]
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  • 4,4'-bis(1-methoxy-3-methyl-9H-carbazole) [ No CAS ]
  • rac-unlike-1'-methoxy-9'-(1-methoxy-3-methyl-9H-carbazol-4-yl)-4'-(1''-methoxy-3''-methyl-9''H-carbazol-9''-yl)-3'-methyl-9'H-carbazole [ No CAS ]
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  • lead(IV) acetate [ No CAS ]
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  • 4-acetoxy-1-methoxy-3-methyl-9H-carbazole [ No CAS ]
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  • N-[N-(2-bromo-4-methylphenyl)-N-phenylamino]phthalimide [ No CAS ]
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  • 4-(1'-hydroxy-3'-methyl-9'H-carbazol-9'-yl)-1-methoxy-3-methyl-9H-carbazole [ No CAS ]
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  • [4-(1'-hydroxy-3'-methyl-9'H-carbazol-9'-yl)-3-methyl-9H-carbazol-1-yl] camphorsulfonate [ No CAS ]
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  • 1-methoxy-4-(1'-methoxy-3',9'-dimethyl-9'H-carbazol-6'-yl)-3-methyl-9H-carbazole [ No CAS ]
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  • (M)-1-hydroxy-4-(1'-hydroxy-3'-methyl-9'H-carbazol-9'-yl)-3-methyl-9H-carbazole [ No CAS ]
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  • (P)-1-hydroxy-4-(1'-hydroxy-3'-methyl-9'H-carbazol-9'-yl)-3-methyl-9H-carbazole [ No CAS ]
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  • 1-[(2''S)-methoxy(trifluoromethyl)phenylacetoxy]-4-(1'-hydroxy-3'-methyl-9'H-carbazol-9'-yl)-3-methyl-9H-carbazole [ No CAS ]
  • 48
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  • 1-[(2''S)-methoxy(trifluoromethyl)phenylacetoxy]-4-{1'-[(2'''S)-methoxy(trifluoromethyl)phenylacetoxy]-3'-methyl-9'H-carbazol-9'-yl}-3-methyl-9H-carbazole [ No CAS ]
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  • 1-[(2''S)-methoxy(trifluoromethyl)phenylacetoxy]-4-{1'-[(2'''S)-methoxy(trifluoromethyl)phenylacetoxy]-3'-methyl-9'H-carbazol-9'-yl}-3-methyl-9H-carbazole [ No CAS ]
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  • 3'-hydroxymethyl-1'-methoxymethoxy-3,9,9'-trimethyl-9<i>H</i>,9'<i>H</i>-[2,2']bicarbazolyl-1-ol [ No CAS ]
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  • 3'-hydroxymethyl-1'-methoxymethoxy-3,9,9'-trimethyl-9<i>H</i>,9'<i>H</i>-[2,2']bicarbazolyl-1-ol [ No CAS ]
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  • 1'-hydroxy-1-methoxymethoxy-9,3',9'-trimethyl-9<i>H</i>,9'<i>H</i>-[2,2']bicarbazolyl-3-carboxylic acid 2-isopropyl-5-methyl-cyclohexyl ester [ No CAS ]
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  • 1'-hydroxy-1-methoxymethoxy-9,3',9'-trimethyl-9<i>H</i>,9'<i>H</i>-[2,2']bicarbazolyl-3-carboxylic acid 2-isopropyl-5-methyl-cyclohexyl ester [ No CAS ]
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  • ethyl 1-hydroxy-9H-carbazole-3-carboxylate [ No CAS ]
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