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[ CAS No. 20870-91-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20870-91-1
Chemical Structure| 20870-91-1
Chemical Structure| 20870-91-1
Structure of 20870-91-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20870-91-1 ]

CAS No. :20870-91-1 MDL No. :MFCD09702413
Formula : C9H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ZGLUKQQSWABKDH-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :22692470
Synonyms :

Calculated chemistry of [ 20870-91-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.04
TPSA : 46.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 0.27
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 6.67 mg/ml ; 0.0411 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 25.5 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.04 mg/ml ; 0.00644 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 20870-91-1 ]

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 [ 20870-91-1 ]

* 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 [ 20870-91-1 ]

[ 20870-91-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 20870-89-7 ]
  • [ 20870-91-1 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen;palladium on activated charcoal; In methanol; for 18.0h; 5-Amino-1-methylindolin-2-one; To a suspension of l-methyl-5-nitroindolin-2-one (92 mg, 0.48 mmol) in 20 mL MeOH, was Pd(C) (9.2 mg, 10 weight %) added. The round bottom flask was capped with a rubber septum and put under a hydrogen atmosphere. After 18 h the hydrogen gas was evacuated by introducing argon to the round bottom flask. The reaction mixture was filtered through celite. The celite was washed with EtOAc (2X 30 ml). The volatiles were evaporated to afford the title compound in quantitative yield.
With iron; ammonium chloride; In ethanol; water; at 20 - 90℃; for 0.5h; Step 3: Preparation of 5-amino-1-methyl-1,3-dihydro-indol-2-one Iron powder (2.09 g, 37.46 mmol) is added in small portion to a mixture of 1-methyl-5-nitro-1,3-dihydro-indol-2-one (Step 2, 1.8 g, 9.36 mmol) and ammonium chloride (4.96 g, 93.6 mmol) in ethanol (100 ml) and water (50 ml) at 90 C. The reaction mixture is stirred vigorously and heated for 30 min, cooled to room temperature, and diluted with dichloromethane (200 ml). The mixture is filtered through celite, the organic layer separated and washed with water and brine, dried over sodium sulfate, and evaporated to give the title compound as a dark brown solid. HPLC r.t. 1.06 min; MS for C9H10N2O Mn/Z 163.2(M+H)+.
With iron; ammonium chloride; In ethanol; water; at 90℃; for 0.5h; Step 3; Preparation of 5-amino-1-methyl-1,3-dihydro-indol-2-one; Iron powder (2.09 g, 37.46 mmol) is added in small portion to a mixture of 1-methyl-5-nitro-1,3-dihydro-indol-2-one (Step 2, 1.8 g, 9.36 mmol) and ammonium chloride (4.96 g, 93.6 mmol) in ethanol (100 ml) and water (50 ml) at 90 C. The reaction mixture is stirred vigorously and heated for 30 min, cooled to room temperature, and diluted with dichloromethane (200 ml). The mixture is filtered through celite, the organic layer separated and washed with water and brine, dried over sodium sulfate, and evaporated to give the title compound as a dark brown solid. HPLC r.t. 1.06 min; MS for C9H10N2O m/z 163.2(M+H)+.
  • 3
  • [ 61-70-1 ]
  • [ 20870-91-1 ]
  • 4
  • [ 20870-91-1 ]
  • [ 4538-50-5 ]
  • [ 875003-39-7 ]
YieldReaction ConditionsOperation in experiment
With lithium trifluoromethanesulfonate; In acetonitrile; at 70℃; for 4.0h; Step 4: Preparation of (5R)-2-hydroxy-3-(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-ylamino)-propionic acid methyl ester 5-Amino-1-methyl-1,3-dihydro-indol-2-one (Step 3, 1.40 g, 8.63 mmol), methyl (2R)-glycidate (0.882 g, 8.63 mmol), and lithium trifluoromethanesulfonate (1.33 g, 8.63 mmol) in acetonitrile (15 ml) are heated at 70 C. for 4 hours. The reaction mixture is diluted with ethyl acetate, washed with water and brine, dried (Na2SO4) and evaporated. The residue is purified by flash chromatography (70% EtOAc/Hexane) to give the title compound as a light brown solid. HPLC r.t. 2.44 min; MS for C13H16N2O4 m/z 265.0(M+H)+.
  • 5
  • [ 20870-91-1 ]
  • [ 161513-47-9 ]
  • [ 911919-12-5 ]
YieldReaction ConditionsOperation in experiment
With lithium trifluoromethanesulfonate; In acetonitrile; at 70℃; for 1.0h; Step 4; Preparation of (R)-[2-hydroxy-3-(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-ylamino)-propyl]-carbamic acid tert-butyl ester; 5-Amino-1-methyl-1,3-dihydro-indol-2-one (1.20 g, 7.40 mmol), (S)-oxiranylmethyl-carbamic acid tert-butyl ester (1.28 g, 7.40 mmol) and lithium trifluoromethanesulfonate (1.14 g, 7.398 mmol) in acetonitrile (10 ml) are heated at 70 C. for 1 hour. The reaction mixture is diluted with ethyl acetate, washed with water and brine, dried (Na2SO4) and evaporated. The residue is purified by flash column chromatography (70% EtOAc/Hexane) to give the title compound as a light brown solid. HPLC r.t. 3.20 min; MS for C17H25N3O4 m/z 336.4(M+H)+.
  • 6
  • [ 20870-91-1 ]
  • [ 1129-25-5 ]
  • N-(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-4-(methylsulfanyl)benzene-1-sulfonamide [ No CAS ]
  • 7
  • [ 20870-91-1 ]
  • diphenyl(vinyl)sulfonium trifluoromethanesulfonate [ No CAS ]
  • [ 1399657-25-0 ]
  • 8
  • [ 20870-91-1 ]
  • [ 1609545-77-8 ]
  • C25H27N5O4 [ No CAS ]
  • 9
  • [ 2653-16-9 ]
  • [ 20870-91-1 ]
  • 10
  • [ 100-15-2 ]
  • [ 20870-91-1 ]
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