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[ CAS No. 20274-69-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20274-69-5
Chemical Structure| 20274-69-5
Structure of 20274-69-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20274-69-5 ]

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Product Details of [ 20274-69-5 ]

CAS No. :20274-69-5 MDL No. :MFCD01861396
Formula : C7H6FNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MKWJZTFMDWSRIH-UHFFFAOYSA-N
M.W : 171.13 Pubchem ID :4167587
Synonyms :

Calculated chemistry of [ 20274-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.35
TPSA : 66.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 3.04 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (Ali) : -1.94
Solubility : 1.94 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.25 mg/ml ; 0.0131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 20274-69-5 ]

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

Application In Synthesis of [ 20274-69-5 ]

* 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 [ 20274-69-5 ]

[ 20274-69-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 20274-69-5 ]
  • [ 20274-70-8 ]
  • 2
  • [ 20274-69-5 ]
  • [ 157662-77-6 ]
  • 3
  • [ 20274-69-5 ]
  • [ 33024-60-1 ]
  • (3-nitro-4-((tetrahydro-2H-pyran-4-yl)amino)phenyl)methanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
50.2% With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 70℃; Intermediate 163: (3-nitro-4-((tetrahydro-2H-pyran-4-yl)amino)phenyl)methanol A round bottom flask was charged with (4-fluoro-3-nitrophenyl)methanol (1 g, 5.84 mmol), tetrahydro-2H-pyran-4-amine, hydrochloride (0.9 g, 6.54 mmol, J&W PharmLab), DMF (10 mL) and DIPEA (4.1 mL, 23.48 mmol). An air condensor was fitted and the slurry warmed to 70C overnight. The mixture was cooled to room temperature, diluted with EtOAc and the organics washed with 1M HCl followed by brine before being passed through a hydrophobic frit. The filtrate was concentrated in vacuo to give an orange oil. The sample was loaded in dichloromethane and purified by silica gel column chromatography (50g silica) using a gradient of 0-100percent ethyl acetate-cyclohexane over 15 CV. The appropriate fractions were combined and evaporated in vacuo to give an orange oil. The sample was dissolved in EtOAc before being washed with 10percent LiCl solution. the organics were passed through a hydrophobic frit before being concentrated in vacuo to give the title compound (740 mg, 2.93 mmol, 50.2 percent yield) as an orange solid. LCMS (System A): tRET = 0.71 min, MH+ = 253.
  • 4
  • [ 20274-69-5 ]
  • [ 140645-24-5 ]
  • (S)-tert-butyl 3-(((4-(hydroxymethyl)-2-nitrophenyl)amino)methyl)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With N-ethyl-N,N-diisopropylamine; In 2-methyltetrahydrofuran; at 80℃; Intermediate 84: (S)-tert-butyl 3-(((4-(hydroxymethyl)-2- nitrophenyl)amino)methyl)piperidine-1-carboxylate DIPEA (7.65 mL, 43.8 mmol) was added to a stirred solution of 4-Fluoro-3-nitrobenzyl alcohol (2.50 g, 14.61 mmol) and (3S)-3-(aminomethyl)piperidine (4.70 g, 21.91 mmol in 2-Methyltetrahydrofuran (15 mL). The solution was heated to 80 oC ovenight , the reaction mixture cooled to room temperature and the resulting solid partitioned between EtOAc and sat. aq. NaHCO3. The aqueous layer was removed and the organic layer washed (1x sat. aq. NaHCO3, 1x brine). The organic portion was dried over MgSO4 and evaporated in vacuo to an orange oil. The residue was dissolved in DCM and purified by silica gel chromatography eluting with cyclohexane:EtOAc (10 - 66%). The product containing fractions were evaporated in vacuo to an orange oil foam. The oil was dissolved in TBME and evaporated in vacuo to an orange oil to give the title compound as an orange oil (5.52 g). The total yield of the reaction was 88%. LCMS (System C): tRET = 1.27 min, MH+ = 366.
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