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[ CAS No. 127472-41-7 ] {[proInfo.proName]}

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Chemical Structure| 127472-41-7
Chemical Structure| 127472-41-7
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Product Details of [ 127472-41-7 ]

CAS No. :127472-41-7 MDL No. :MFCD09035085
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SLNCETLOKNMOBN-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :14788249
Synonyms :

Calculated chemistry of [ 127472-41-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.76
TPSA : 55.12 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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.67 mg/ml ; 0.00352 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.596 mg/ml ; 0.00313 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.25
Solubility : 1.06 mg/ml ; 0.00557 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 127472-41-7 ]

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 [ 127472-41-7 ]

* 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 [ 127472-41-7 ]

[ 127472-41-7 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 127472-41-7 ]
  • [ 129295-50-7 ]
YieldReaction ConditionsOperation in experiment
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane for 1h;
  • 2
  • [ 127472-41-7 ]
  • [ 129295-49-4 ]
  • [ 129294-66-2 ]
YieldReaction ConditionsOperation in experiment
51% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane for 5h; Ambient temperature;
With thionyl chloride; triethylamine In dichloromethane; chloroform 35 Preparation of N-(1-benzyl-4-methylhexahydro-1H-1,4-diazepin-6-yl)-1-ethyl-1H-indazole-3-carboxamide: EXAMPLE 35 Preparation of N-(1-benzyl-4-methylhexahydro-1H-1,4-diazepin-6-yl)-1-ethyl-1H-indazole-3-carboxamide: A mixture of 1-ethyl-1H-indazole-3-carboxylic acid (8.6 g), thionyl chloride (8 ml) and chloroform (80 ml) is refluxed for 1 hour. After removal of solvent, the residue is dissolved in dichloromethane (100 ml), and a solution of 6-amino-1-benzyl-4-methylhexahydro-1H-1,4-diazepine (9.9 g) and triethylamine (9.2 g) in dichloromethane (100 ml) is added dropwise to the mixture at 0° C. The reaction mixture is stirred at 25° C. for 2 hours, washed with water, and dried over sodium sulfate. The solvent is evaporated under reduced pressure, and the residue is chromatographed on silica gel with elution of acetone. Fractions containing the title compound are pooled and evaporated under reduced pressure to give the title compound (13.6 g) as an oil. (a) The free base thus obtained is converted to the fumarate of the title compound in a usual manner, m.p. 135-137° C. (recrystallized from ethanol). 1 H--NMR spectrum (DMSO--D6, δppm): 1.48 (3H, t, J=7Hz, --CH2 CH3), 2.44 (3H, s, --NCH3), 2.6-3.2 (8H, m), 3.66 (2H, s, --NCH2 Ph), 4.0-4.5 (1H, m, --CONHCH--), 4.54 (2H, q, J=7Hz, --CH2 CH3), 7.1-7.6 (7H, m), 7.76 (1H, d, J=8Hz, 7--H), 8.14 (each 1H, each d, each J=9Hz, 4--H, --CONH--).
  • 3
  • [ 173599-97-8 ]
  • [ 127472-41-7 ]
YieldReaction ConditionsOperation in experiment
97% With sodium hydroxide In tetrahydrofuran for 20h; Ambient temperature;
90% With sodium hydroxide In tetrahydrofuran at 20℃; for 18h;
YieldReaction ConditionsOperation in experiment
beim Destillieren Verseifen des Reaktionsprodukts mit alkoh. Kalilauge;
  • 5
  • [ 75-03-6 ]
  • [ 4498-68-4 ]
  • [ 127472-41-7 ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate und verseifen des entstandenen Aethylesters mit waessr.-alkoh. Kalilauge;
  • 6
  • [ 43120-28-1 ]
  • [ 127472-41-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) tert-BuOK / 1.) THF, 5 deg C, 1 h, 2.) THF, RT, 20 h 2: 97 percent / 1 N aq. NaOH / tetrahydrofuran / 20 h / Ambient temperature
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 2 h / 60 °C 2: sodium hydroxide / tetrahydrofuran / 18 h / 20 °C
  • 7
  • [ 127472-41-7 ]
  • [ 107008-01-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: oxalyl chloride, DMF / CH2Cl2 / 1 h 2: Et3N / CH2Cl2 / 2 h
YieldReaction ConditionsOperation in experiment
Examples of the indazole-3-carboxylic acids or their derivatives include the following: indazole-3-carboxylic acid, 1-methylindazole-3-carboxylic acid, 1-ethylindazole-3-carboxylic acid, 1-propylindazole-3-carboxylic acid, 1-isopropylindazole-3-carboxylic acid, 1-butylindazole-3-carboxylic acid, 1-isobutylindazole-3-carboxylic acid, 1-(sec-butyl)indazole-3-carboxylic acid, (S)-1-(sec-butyl)indazole-3-carboxylic acid, ...
  • 9
  • [ 127472-41-7 ]
  • N-((1-(2,2-dioxidobenzo[e][1,2]oxathiin-6-yl)-1H-1,2,3-triazol-4-yl)methyl)-1-ethyl-1H-indazole-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 16 h / 20 °C 2: copper(II) sulfate; sodium L-ascorbate / <i>tert</i>-butyl alcohol; water / 60 °C
  • 10
  • [ 127472-41-7 ]
  • 1-ethyl-N-((1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl)methyl)-1H-indazole-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 16 h / 20 °C 2: copper(II) sulfate; sodium L-ascorbate / <i>tert</i>-butyl alcohol; water / 60 °C
  • 11
  • [ 127472-41-7 ]
  • [ 1383813-19-1 ]
  • N-(2,2-dioxidobenzo[e][1,2]oxathiin-6-yl)-1-ethyl-1H-indazole-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% Stage #1: 1-ethyl-1H-indazole-3-carboxylic acid With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 0.5h; Stage #2: 6-amino-1,2-benzoxathiine 2,2-dioxide In N,N-dimethyl-formamide at 20℃; for 16h;
  • 12
  • [ 127472-41-7 ]
  • [ 2450-71-7 ]
  • C13H13N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 16h;
  • 13
  • [ 4498-67-3 ]
  • [ 127472-41-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 3 h / Reflux 2: N,N-dimethyl-formamide / 2 h / 60 °C 3: sodium hydroxide / tetrahydrofuran / 18 h / 20 °C
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