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[ CAS No. 81382-46-9 ] {[proInfo.proName]}

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Chemical Structure| 81382-46-9
Chemical Structure| 81382-46-9
Structure of 81382-46-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 81382-46-9 ]

CAS No. :81382-46-9 MDL No. :MFCD00464298
Formula : C7H6N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :VEDLFQPHHBOHIR-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :21453601
Synonyms :
Chemical Name :1H-Indazol-7-ol

Calculated chemistry of [ 81382-46-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.12
TPSA : 48.91 ?2

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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.06
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.08 mg/ml ; 0.00806 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 2.01 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.668 mg/ml ; 0.00498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 81382-46-9 ]

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

Application In Synthesis of [ 81382-46-9 ]

* 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 [ 81382-46-9 ]

[ 81382-46-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 81382-46-9 ]
  • [ 477293-60-0 ]
  • tert-butyl (2S,4R)-4-((1H-indazol-7-yl)oxy)-2-methylpyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 60℃; for 3.0h;Inert atmosphere; To a solution of lH-indazol-7-ol (250 mg, 1.86 mmol) and tert-butyl (2S,4S)-4-hydroxy-2- methylpyrrolidine-l-carboxylate (312 mg, 1.55 mmol) in THF (25 mL) was added PPI13 (813 mg, 3.10 mmol) and DIAD (627 mg, 3.10 mmol) and the mixture stirred at 60C for 3 h under N2. The solvent was removed in vacuo and the residue purified by columnchromatograph on silica gel (petroleum ether/EtOAc; 3: 1) to give the title compound as a yellow solid (273 mg, 55%). LCMS (ESI): [M+H] = 318.0; 1H NMR (400 MHz, CDCU) d: 10.53 (brs, 1H), 8.03 (s, 1H), 7.33 (d, 7=8.0 Hz, 1H), 7.03-7.07 (m, 1H), 6.66 (d, 7=8.0 Hz, 1H), 5.04-5.05 (m, 1H), 4.09-4.14 (m, 1H), 3.79-3.82 (m, 2H), 2.38-2.45 (m, 1H), 2.07-2.11 (m, 1H), 1.47 (s, 9H), 1.36 (d, 7=5.6 Hz, 3H).
  • 2
  • [ 81382-46-9 ]
  • [ 477293-60-0 ]
  • tert-butyl (2S,4R)-2-methyl-4-((2-methyl-2H-indazol-7-yl)oxy)pyrrolidine-1-carboxylate [ No CAS ]
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