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[ CAS No. 1071433-01-6 ] {[proInfo.proName]}

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Chemical Structure| 1071433-01-6
Chemical Structure| 1071433-01-6
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Product Details of [ 1071433-01-6 ]

CAS No. :1071433-01-6 MDL No. :MFCD11109407
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DPDPLMPLBWKMSG-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :37818688
Synonyms :

Calculated chemistry of [ 1071433-01-6 ]

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 : 0.0
Molar Refractivity : 52.27
TPSA : 44.12 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 1.56

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 : 0.624 mg/ml ; 0.00328 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.9 mg/ml ; 0.00473 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.534 mg/ml ; 0.00281 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 1071433-01-6 ]

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 [ 1071433-01-6 ]

* 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.

  • Upstream synthesis route of [ 1071433-01-6 ]
  • Downstream synthetic route of [ 1071433-01-6 ]

[ 1071433-01-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 170487-40-8 ]
  • [ 74-88-4 ]
  • [ 1007219-73-9 ]
  • [ 1071433-01-6 ]
YieldReaction ConditionsOperation in experiment
130 mg
Stage #1: With sodium hydride In mineral oil at 20℃; for 0.5 h; Cooling with ice
S[00478] To an ice-cooled solution of methyl lH-indazole-6-carboxylate (566 mg, 3.21 mmol) was added NaH (154 mg, 3.85 mmol), the mixture was then stirred at room temperature for 30min. Methyl iodide (547 mg, 3.85 mmol) was added drop wise, and the reaction mixture was stirred overnight. Cooled to 0 °C, added water and extracted with ethyl acetate. The organic phase was concentrated and purified by gel chromatograph to provide 130 mg of methyl 1 -methyl- lH-indazole-6-carboxyl ate and 230 mg of methyl 2 -methyl -2H-indazole-6- carboxylate, 59percent.1H NMR for methyl 1 -methyl- lH-indazole-6-carboxylate: 1H NMR (400 MHz, CDC13): δ 3.97 (3H, s), 4.14 (3H, s), 7.74-7.82 (2H, m), 8.02 (1H, s), 8.17 (1H, d, J = 0.8 Hz). 1H NMR for methyl 2-methyl-2H-indazole-6-carboxylate: 1H NMR (400 MHz, CDC13): δ 3.94 (3H, s), 4.25 (3H, s), 7.65-7.72 (2H, m), 7.92 (1H, s), 8.47 (1H, d, J= 1.2 Hz). [M+H] Calc'd for C 10H10N2O2, 191; Found, 191.
Reference: [1] Patent: WO2014/89364, 2014, A1, . Location in patent: Paragraph 00477; 00478
  • 2
  • [ 170487-40-8 ]
  • [ 74-88-4 ]
  • [ 1071433-01-6 ]
YieldReaction ConditionsOperation in experiment
44% With sodium hexamethyldisilazane In tetrahydrofuranHeating / reflux Methyl 1H-indazole-6-carboxylate was prepared according to the procedure disclosed in J. Med. Chem. 2000, 43 (1 ), 41-58 (example 12b, page 49). Alkylation under standard conditions (sodium hexamethyldisilazide, THF, iodomethane, reflux) provided methyl 2-methyl-2H-indazole-6-carboxylate (44percent). Saponification under standard conditions (1 N NaOH) afforded the title product (53percent).
Reference: [1] Patent: WO2008/65508, 2008, A1, . Location in patent: Page/Page column 28
  • 3
  • [ 170487-40-8 ]
  • [ 2533-69-9 ]
  • [ 1071433-01-6 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 13, p. 1661 - 1663
  • 4
  • [ 170487-40-8 ]
  • [ 74-88-4 ]
  • [ 1007219-73-9 ]
  • [ 1071433-01-6 ]
YieldReaction ConditionsOperation in experiment
130 mg
Stage #1: With sodium hydride In mineral oil at 20℃; for 0.5 h; Cooling with ice
S[00478] To an ice-cooled solution of methyl lH-indazole-6-carboxylate (566 mg, 3.21 mmol) was added NaH (154 mg, 3.85 mmol), the mixture was then stirred at room temperature for 30min. Methyl iodide (547 mg, 3.85 mmol) was added drop wise, and the reaction mixture was stirred overnight. Cooled to 0 °C, added water and extracted with ethyl acetate. The organic phase was concentrated and purified by gel chromatograph to provide 130 mg of methyl 1 -methyl- lH-indazole-6-carboxyl ate and 230 mg of methyl 2 -methyl -2H-indazole-6- carboxylate, 59percent.1H NMR for methyl 1 -methyl- lH-indazole-6-carboxylate: 1H NMR (400 MHz, CDC13): δ 3.97 (3H, s), 4.14 (3H, s), 7.74-7.82 (2H, m), 8.02 (1H, s), 8.17 (1H, d, J = 0.8 Hz). 1H NMR for methyl 2-methyl-2H-indazole-6-carboxylate: 1H NMR (400 MHz, CDC13): δ 3.94 (3H, s), 4.25 (3H, s), 7.65-7.72 (2H, m), 7.92 (1H, s), 8.47 (1H, d, J= 1.2 Hz). [M+H] Calc'd for C 10H10N2O2, 191; Found, 191.
Reference: [1] Patent: WO2014/89364, 2014, A1, . Location in patent: Paragraph 00477; 00478
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