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[ CAS No. 199590-00-6 ] {[proInfo.proName]}

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Chemical Structure| 199590-00-6
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Product Details of [ 199590-00-6 ]

CAS No. :199590-00-6 MDL No. :MFCD08690252
Formula : C10H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :YDMPSBJXPPXTCM-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :18673032
Synonyms :

Calculated chemistry of [ 199590-00-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.33
TPSA : 25.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.532 mg/ml ; 0.0033 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 1.69 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.349 mg/ml ; 0.00217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 199590-00-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 199590-00-6 ]

* 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 [ 199590-00-6 ]

[ 199590-00-6 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 199590-00-6 ]
  • 6-bromomethyl-1-methyl-1<i>H</i>-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With phosphorus tribromide In tetrahydrofuran at -78℃;
  • 2
  • [ 1204-32-6 ]
  • [ 199590-00-6 ]
  • 3
  • [ 199590-00-6 ]
  • [ 202584-24-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: phosphorus tribromide / tetrahydrofuran / -78 °C 2: dimethylsulfoxide; tetrahydrofuran / -80 °C
  • 4
  • [ 199590-00-6 ]
  • [ 879219-83-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: phosphorus tribromide / tetrahydrofuran / -78 °C 2: dimethylsulfoxide; tetrahydrofuran / -80 °C 3: 80 percent / potassium hydroxide / ethanol / 4 h / Heating
  • 5
  • [ 199590-00-6 ]
  • [ 879219-85-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: phosphorus tribromide / tetrahydrofuran / -78 °C 2.1: dimethylsulfoxide; tetrahydrofuran / -80 °C 3.1: 80 percent / potassium hydroxide / ethanol / 4 h / Heating 4.1: DCC; 4-(dimethylamino)pyridine / CH2Cl2 / 0.67 h / 20 °C 4.2: pyridine / CH2Cl2 / 0 - 20 °C 5.1: 75 mg / 3 h / Heating
  • 6
  • [ 199590-00-6 ]
  • 6-(1-methyl-1<i>H</i>-indol-6-ylmethyl)-1<i>H</i>-pyrimidine-2,4-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: phosphorus tribromide / tetrahydrofuran / -78 °C 2.1: dimethylsulfoxide; tetrahydrofuran / -80 °C 3.1: 80 percent / potassium hydroxide / ethanol / 4 h / Heating 4.1: DCC; 4-(dimethylamino)pyridine / CH2Cl2 / 0.67 h / 20 °C 4.2: pyridine / CH2Cl2 / 0 - 20 °C 5.1: 75 mg / 3 h / Heating 6.1: 8 percent / dimethylsulfoxide / 24 h / 155 °C
  • 7
  • [ 199590-00-6 ]
  • [ 879219-84-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: phosphorus tribromide / tetrahydrofuran / -78 °C 2.1: dimethylsulfoxide; tetrahydrofuran / -80 °C 3.1: 80 percent / potassium hydroxide / ethanol / 4 h / Heating 4.1: DCC; 4-(dimethylamino)pyridine / CH2Cl2 / 0.67 h / 20 °C 4.2: pyridine / CH2Cl2 / 0 - 20 °C
YieldReaction ConditionsOperation in experiment
79% 35 Preparation of 1-methyl-1H-indole-6-methanol Example 35 Preparation of 1-methyl-1H-indole-6-methanol A solution of 1-methyl-1H-indole-6-carboxylic acid methyl ester (Example 15; 2.52 g, 13.3 mmol) in diethyl ether (50 mL) was added to a suspension of lithium aluminum hydride (0.50 g, 13.2 mmol) in diethyl ether (50 mL) and the mixture was stirred at room temperature for 5 h. Saturated Na2SO4 solution was added (||5 mL) and the mixture was stirred at room temperature for 30 min, then filtered and the filtrate was dried (MgSO4), overnight. The mixture was filtered and evaporated to finish 1-methyl-1H-indole-6-methanol (1.70 g, 79% yield) as a colorless oil that solidified on standing, mp 47-49° C.
  • 9
  • diisobutylaluminum hydride [ No CAS ]
  • [ 1204-32-6 ]
  • [ 125872-95-9 ]
  • [ 199590-00-6 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; hexane; ethyl acetate; (a) 6-Hydroxymethyl-1-methylindole STR89 To a solution of 6-methoxycarbonyl-1-methylindole (prepared by the method of Example 1(b), but using <strong>[125872-95-9]6-bromo-1-methylindole</strong> in place of 6-bromo-1-ethylindole, 5 g) in tetrahydrofuran (30 ml) at -70 C. under a nitrogen atmosphere, was added diisobutyl aluminium hydride (66 ml of a 1.0 M solution in tetrahydrofuran) dropwise with stirring. The solution was stirred at -70 C. for 15 mins then warmed to room temperature for 2 hours. The mixture was diluted with water (100 ml) and partitioned between ethyl acetate and aqueous sodium hydroxide. The aqueous layer was re-extracted with ethyl acetate and combined organic extracts were dried (MgSO4) and evaporated to give crude product which was purified by flash column chromatography using 80% ethyl acetate/20% hexane eluant to give the subtitle compound as a clear oil which solidified on standing (4.1 g). 1 H NMR (400 MHz, CDCl3): delta=1.60 (s, 1 H), 3.80 (s, 3 H), 4.80 (d, 2 H), 6.45 (s, 1 H), 7.00 (s, 1 H), 7.05 (d, 1 H), 7.35 (s, 1 H), 7.60 (d, 1 H). LRMS (Thermospray): 162.3 (MH+)
  • 10
  • [ 199590-00-6 ]
  • [ 591-50-4 ]
  • [ 1013932-70-1 ]
YieldReaction ConditionsOperation in experiment
95% With ortho-nitrobenzoic acid; silver(l) oxide In N,N-dimethyl-formamide at 25℃; for 15h;
68% With water; palladium diacetate; silver cyclohexanecarboxylate at 30℃; for 16h;
  • 11
  • [ 199590-00-6 ]
  • ethyl 2-diazo-5-methylhexanoate [ No CAS ]
  • C19H27NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With tetrakis[μ-(αS)-α-(1,1-dimethylethyl)-2,3-dihydro-1H-naphtho[1,8-cd]pyridine-2-acetato-κO:.kappaO']dirhodium(II)(Rh-Rh) In toluene at -78℃; Inert atmosphere;
  • 12
  • [ 199590-00-6 ]
  • [ 5621-15-8 ]
YieldReaction ConditionsOperation in experiment
53% With bis(1,5-cyclooctadiene)nickel (0); 1,1,3,3-Tetramethyldisiloxane; potassium <i>tert</i>-butylate; 1,3-bis(cyclohexyl)imidazolium tetrafluoroborate In toluene at 110℃; for 10h; Glovebox; Inert atmosphere; Sealed tube;
  • 13
  • [ 199590-00-6 ]
  • 1-methyl-6-(methyl-d)-1H-indole-3-d [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With water-d2; palladium diacetate In chlorobenzene at 20℃; for 12h; chemoselective reaction;
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