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[ CAS No. 146986-50-7 ] {[proInfo.proName]}

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Chemical Structure| 146986-50-7
Chemical Structure| 146986-50-7
Structure of 146986-50-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 146986-50-7 ]

CAS No. :146986-50-7 MDL No. :MFCD03093855
Formula : C14H21N3O Boiling Point : -
Linear Structure Formula :- InChI Key :IDDDVXIUIXWAGJ-DDSAHXNVSA-N
M.W : 247.34 Pubchem ID :9901617
Synonyms :

Calculated chemistry of [ 146986-50-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.79
TPSA : 68.01 Ų

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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.75 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 2.68 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.12 mg/ml ; 0.000485 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 146986-50-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 146986-50-7 ]

* 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 [ 146986-50-7 ]

[ 146986-50-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 1318865-17-6 ]
  • [ 146986-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / tetrahydrofuran / 3 h / Inert atmosphere 2: sodium hydroxide; methanol / 3 h 3: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 20 °C / Inert atmosphere 4: hydrogenchloride / dichloromethane; diethyl ether / 0 - 20 °C
  • 2
  • [ 2665017-82-1 ]
  • [ 146986-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium hydroxide; methanol / 3 h 2: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 20 °C / Inert atmosphere 3: hydrogenchloride / dichloromethane; diethyl ether / 0 - 20 °C
  • 3
  • [ 671816-04-9 ]
  • [ 146986-50-7 ]
YieldReaction ConditionsOperation in experiment
63% With hydrogenchloride In diethyl ether; dichloromethane at 0 - 20℃; 1.i Example 1: i i, Compound 9 (2.5g) and 70mL of methylene chloride was added to 250mL single jar.At 0 , hydrochloric acid was added dropwise to the reaction mixture of ether solution 70mL1N. Was stirred at room temperature overnight, TLC determined the completion of the reaction, concentrated to dryness, ethyl acetate was added 500mL, 1NNaOH pH adjusted to 8, liquid separation, the organic phase washed with water, dried, and purified through the column, to give 1.9g white solid, the white solids Rho kinase inhibitor Y27632, yield 63%.
  • 4
  • [ 32529-79-6 ]
  • [ 146986-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 0 - 20 °C / Inert atmosphere 2: tetrahydrofuran; diethyl ether / 0.5 h / -20 - 0 °C / Inert atmosphere 3: (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole; borane-THF / tetrahydrofuran / 1.67 h / -78 - 0 °C / Inert atmosphere 4: di-isopropyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 0 - 5 °C / Inert atmosphere 5: hydrazine hydrate / ethanol / 1.5 h / Reflux 6: triethylamine / tetrahydrofuran / 3 h / Inert atmosphere 7: sodium hydroxide; methanol / 3 h 8: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 20 °C / Inert atmosphere 9: hydrogenchloride / dichloromethane; diethyl ether / 0 - 20 °C
  • 5
  • [ CAS Unavailable ]
  • [ 146986-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: tetrahydrofuran; diethyl ether / 0.5 h / -20 - 0 °C / Inert atmosphere 2: (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole; borane-THF / tetrahydrofuran / 1.67 h / -78 - 0 °C / Inert atmosphere 3: di-isopropyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 0 - 5 °C / Inert atmosphere 4: hydrazine hydrate / ethanol / 1.5 h / Reflux 5: triethylamine / tetrahydrofuran / 3 h / Inert atmosphere 6: sodium hydroxide; methanol / 3 h 7: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 20 °C / Inert atmosphere 8: hydrogenchloride / dichloromethane; diethyl ether / 0 - 20 °C
  • 6
  • [ 120077-76-1 ]
  • [ 146986-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole; borane-THF / tetrahydrofuran / 1.67 h / -78 - 0 °C / Inert atmosphere 2: di-isopropyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 0 - 5 °C / Inert atmosphere 3: hydrazine hydrate / ethanol / 1.5 h / Reflux 4: triethylamine / tetrahydrofuran / 3 h / Inert atmosphere 5: sodium hydroxide; methanol / 3 h 6: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 20 °C / Inert atmosphere 7: hydrogenchloride / dichloromethane; diethyl ether / 0 - 20 °C
  • 7
  • [ CAS Unavailable ]
  • [ 146986-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: di-isopropyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 0 - 5 °C / Inert atmosphere 2: hydrazine hydrate / ethanol / 1.5 h / Reflux 3: triethylamine / tetrahydrofuran / 3 h / Inert atmosphere 4: sodium hydroxide; methanol / 3 h 5: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 20 °C / Inert atmosphere 6: hydrogenchloride / dichloromethane; diethyl ether / 0 - 20 °C
  • 8
  • [ CAS Unavailable ]
  • [ 146986-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: hydrazine hydrate / ethanol / 1.5 h / Reflux 2: triethylamine / tetrahydrofuran / 3 h / Inert atmosphere 3: sodium hydroxide; methanol / 3 h 4: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 20 °C / Inert atmosphere 5: hydrogenchloride / dichloromethane; diethyl ether / 0 - 20 °C
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