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[ CAS No. 4264-35-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4264-35-1
Chemical Structure| 4264-35-1
Chemical Structure| 4264-35-1
Structure of 4264-35-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4264-35-1 ]

CAS No. :4264-35-1 MDL No. :MFCD01863329
Formula : C10H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :QXJMCSBBTMVSJS-UHFFFAOYSA-N
M.W : 159.19 Pubchem ID :589081
Synonyms :

Calculated chemistry of [ 4264-35-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.49
TPSA : 32.86 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.214 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.25 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0393 mg/ml ; 0.000247 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 4264-35-1 ]

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

Application In Synthesis of [ 4264-35-1 ]

* 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 [ 4264-35-1 ]

[ 4264-35-1 ] Synthesis Path-Downstream   1~85

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YieldReaction ConditionsOperation in experiment
Pulverized KOH 4eqv in 18 ml DMSO was stirred for five minutes, followed by the addition of 2-acetyl pyrrole /2-acetyl-indole 9mmol, and stirred for 45min, then 2eqv of benzyl chloride was added , stirred for 45min at room temperature, the reaction was quenched with water, extracted with ether, washed with water, dried over anhydrous sodium sulfate, the solvent was evaporated, purified by column chromatography.
  • 11
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  • 12
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  • [ 106-95-6 ]
  • 1-(1-allyl-1H-indol-2-yl)ethanone [ No CAS ]
  • 13
  • tert-butyl 2-(methoxy(methyl)carbamoyl)-1H-indole-1-carboxylate [ No CAS ]
  • [ 917-54-4 ]
  • [ 4264-35-1 ]
  • 15
  • [ 4264-35-1 ]
  • 1-methyl-9H-pyrrolo[1,2-a]indole-2-carbaldehyde [ No CAS ]
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  • 1-methyl-3H-pyrrolo[1,2-a]indole-2-carbaldehyde [ No CAS ]
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  • [ 4264-35-1 ]
  • 1,3-dimethylpyrazino[1,2-a]indole [ No CAS ]
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  • [ 4264-35-1 ]
  • 3-benzyl-1-methylpyrazino[1,2-a]indole [ No CAS ]
  • 19
  • [ 4264-35-1 ]
  • 1-(1-(3-phenylprop-2-yn-1-yl)-1H-indol-2-yl)ethanone [ No CAS ]
  • 20
  • [ 4264-35-1 ]
  • 1-methyl-3-[1-phenyl-(Z)-methylidene]-3,4-dihydropyrazino[1,2-a]indole [ No CAS ]
  • 21
  • [ 4264-35-1 ]
  • 1-methyl-3-[1-pyrimidin-5-yl-(Z)-methylidene]-3,4-dihydropyrazino[1,2-a]indole [ No CAS ]
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  • [ 4264-35-1 ]
  • 1,3-dimethyl-pyrazino[1,2-a]indole [ No CAS ]
  • 23
  • [ 4264-35-1 ]
  • 1-methyl-3-pyrimidin-5-ylmethyl-pyrazino[1,2-a]indole [ No CAS ]
  • 24
  • [ 4264-35-1 ]
  • [ 600727-39-7 ]
  • 25
  • [ 4264-35-1 ]
  • 3-(4-chloro-benzyl)-1-methyl-pyrazino[1,2-a]indole [ No CAS ]
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  • [ 600727-37-5 ]
  • 27
  • [ 4264-35-1 ]
  • 3-[1-(4-chloro-phenyl)-(Z)-methylidene]-1-methyl-3,4-dihydropyrazino[1,2-a]indole [ No CAS ]
  • 28
  • [ 4264-35-1 ]
  • 1-methyl-3-(3-trifluoromethyl-benzyl)-pyrazino[1,2-a]indole [ No CAS ]
  • 29
  • [ 4264-35-1 ]
  • 1-methyl-3-[1-(3-trifluoromethyl-phenyl)-(Z)-methylidene]-3,4-dihydropyrazino[1,2-a]indole [ No CAS ]
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  • [ 4264-35-1 ]
  • [ 600727-38-6 ]
  • 31
  • [ 4264-35-1 ]
  • 1-methyl-9<i>H</i>-imidazo[1,5-<i>a</i>]indole-3-carboxylic acid methyl ester [ No CAS ]
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  • [ 552-89-6 ]
  • 1-<i>trans</i>-cinnamyl-pyridinium chloride [ No CAS ]
  • [ 4264-35-1 ]
  • 33
  • [ 4264-35-1 ]
  • 1,1-dimethyl-2-[(methyl-phenyl-silanyl)-methyl]-2,3-dihydro-1<i>H</i>-3a-aza-cyclopenta[<i>a</i>]indene [ No CAS ]
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  • [ 4264-35-1 ]
  • (1,1-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl)methanol [ No CAS ]
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  • [ 284049-44-1 ]
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  • [ 4264-35-1 ]
  • (+/-)-Na-ervitsine [ No CAS ]
  • 40
  • [ 4264-35-1 ]
  • methyl 2-dimethyl-13-methylene-7-oxo-8-<<2-(trimethylsilyl)ethoxy>methyl>-2,5,6,7-tetrahydro-1,5-methano-1H-azonino<4,3-b>indole-4(E)-acrylate [ No CAS ]
  • 43
  • [ 4264-35-1 ]
  • 3-acetyl-4-([1-(tert-butoxycarbonyl)-2-indolyl]carbonyl}methylene)-1-methyl-1,4-dihydropyridine [ No CAS ]
  • 44
  • [ 4264-35-1 ]
  • methyl (1RS,5RS,13SR)-13-[(dimethylamino)methyl]-2-methyl-7-oxo-8-[2-(trimethylsilyl)ethoxy]methyl}-2,5,6,7-tetrahydro-1,5-methano-1H-azonino[4,3-b]indole-4(E)-acrylate [ No CAS ]
  • 45
  • [ 4264-35-1 ]
  • 3-acetyl-4-([1-(tert-butoxycarbonyl)-2-indolyl]carbonyl}methyl)-1-methyl-5-(trichloroacetyl)-1,4-dihydropyridine [ No CAS ]
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  • C29H41N3O5Si [ No CAS ]
  • 47
  • [ 4264-35-1 ]
  • 4-[1-(tert-butoxycarbonyl)-2-indolyl]carbonylmethyl}-1-methyl-5-[1-(trichloroacetoxy)vinyl]-3-(trichloroacetyl)-1,4-dihydropyridine [ No CAS ]
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  • potassium hydroxide [ No CAS ]
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  • <4-(3-oxo-2,3-dihydro-benzo<<i>b</i>>thiophen-5-yl)-phenylsulfanyl>-acetic acid [ No CAS ]
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  • 67
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YieldReaction ConditionsOperation in experiment
With hydrogen bromide; In diethyl ether; water; for 0.5h; Step C: To an ice-cold suspension of the crude product from Step B in Et2O (50 mL) was added 48% HBr (3 mL) dropwise. After 30 minutes, the reaction mixture was diluted with Et2O (25 mL) and washed with water. The aqueous layer was re-extracted with Et2O (25 mL). The organic extracts were combined, washed with brine, dried (MgSO4), filtered and concentrated under reduced pressure to give the crude product (1.88 g, crude), which was used in Step D without further purification
  • 68
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YieldReaction ConditionsOperation in experiment
Step B: To an ice-cold biphasic mixture of 40% aqueous KOH (7.88 g of KOH in 19.7 g of solution) and Et2O (67 mL) was added 1-methyl-3-nitro-1-nitrosoguanidine (4.35 g, 29.5 mmol) over 15 minutes. After 30 minutes, the bright yellow Et2O solution of diazomethane was decanted into an ice-cooled Erlenmeyer flask containing KOH pellets. After 2 hours, the ice-cold diazomethane solution was decanted into a second, ice-cooled Erlenmeyer flask. The acid chloride (2.04 g, 11.4 mmol) was added to the above solution over 15 minutes. The resultant mixture was stirred at 0 C. for 1 hour, and then stored at -30 C. overnight. Nitrogen was bubbled through the cold reaction mixture for 30 minutes, which was then diluted with EtOAc (60 mL). The reaction mixture was washed with water and brine, dried (MgSO4), filtered and concentrated to give the crude product, which was used as such in Step C.
  • 69
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  • [ 16498-68-3 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; dimethyl sulfate; In water; a. 1-Methyl-2-acetyl indole. 2-Acetyl indole (15 g, 0.94 mmole) and sodium hydroxide (32 g) were dissolved in water (300 mL). Dimethyl sulfate (67.5 g) was added and the mixture was heated at 85 for 4 hours. The reaction mixture was then cooled and filtered to collect the product.
  • 70
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  • 3-acetyl-N-cyclopropylindole [ No CAS ]
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  • [ 108-24-7 ]
  • [ 106971-52-2 ]
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  • 1-(4-methylphenyl)-3-phenylprop-2-ynyl acetate [ No CAS ]
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  • [ 1173768-12-1 ]
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  • [ 1173768-04-1 ]
  • [ 1173768-14-3 ]
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  • [ 1273047-26-9 ]
  • [ 1273048-03-5 ]
  • 78
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  • [ 1273047-82-7 ]
  • [ 1273048-06-8 ]
  • (3R,6R,7R,8R,8aS)-6-(benzyloxycarbonyl)-8-ethyl-7-[2-(2-indolyl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-5H-oxazolo[3,2-a]pyridine [ No CAS ]
  • (3R,6S,7R,8R,8aS)-6-(benzyloxycarbonyl)-8-ethyl-7-[2-(2-indolyl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-5H-oxazolo[3,2-a]pyridine [ No CAS ]
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  • [ 1273047-85-0 ]
  • [ 1273048-09-1 ]
  • (3R,6R,7S,8S,8aS)-6-(benzyloxycarbonyl)-8-ethyl-7-[2-(2-indolyl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-5H-oxazolo[3,2-a]pyridine [ No CAS ]
  • [ 1273047-32-7 ]
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  • [ 1273047-91-8 ]
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  • (3R,7R,8S,8aR)-8-ethyl-7-[2-hydroxy-2-(2-indolyl)ethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-5H-oxazolo[3,2-a]pyridine [ No CAS ]
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  • (3R,7S,8S,8aR)-8-ethyl-7-[2-hydroxy-2-(2-indolyl)ethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-5H-oxazolo[3,2-a]pyridine [ No CAS ]
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