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[ CAS No. 1320288-17-2 ]

{[proInfo.proName]} (Synonyms:UNC0646) ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1320288-17-2
Chemical Structure| 1320288-17-2
Structure of 1320288-17-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1320288-17-2 ]

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Product Details of [ 1320288-17-2 ]

CAS No. :1320288-17-2 MDL No. :
Formula : - Boiling Point : -
Linear Structure Formula :- InChI Key :OUKWLRHRXOPODD-UHFFFAOYSA-N
M.W :- Pubchem ID :53315882
Synonyms :
UNC0646

Calculated chemistry of [ 1320288-17-2 ]

Physicochemical Properties

Num. heavy atoms : 45
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.78
Num. rotatable bonds : 11
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 201.51
TPSA : 69.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.61
Log Po/w (XLOGP3) : 6.87
Log Po/w (WLOGP) : 4.31
Log Po/w (MLOGP) : 3.77
Log Po/w (SILICOS-IT) : 4.5
Consensus Log Po/w : 5.21

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.46
Solubility : 0.0000214 mg/ml ; 0.0000000345 mol/l
Class : Poorly soluble
Log S (Ali) : -8.13
Solubility : 0.00000457 mg/ml ; 0.0000000073 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.67
Solubility : 0.0000133 mg/ml ; 0.0000000214 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.94

Safety of [ 1320288-17-2 ]

Signal Word: Class:
Precautionary Statements: UN#:
Hazard Statements: Packing Group:

Application In Synthesis of [ 1320288-17-2 ]

* 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 [ 1320288-17-2 ]

[ 1320288-17-2 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 574738-68-4 ]
  • [ 1320288-17-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: acetic acid / water / 20 °C 2: water; sodium hydroxide / methanol / 3 h / Reflux 3: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 4: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 5: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
  • 2
  • [ 927173-22-6 ]
  • [ 1320288-17-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: ammonium acetate; water; iron / ethyl acetate / Reflux 2: acetic acid / water / 20 °C 3: water; sodium hydroxide / methanol / 3 h / Reflux 4: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 5: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 6: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
  • 4
  • C18H27N3O5 [ No CAS ]
  • [ 1320288-17-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: water; sodium hydroxide / methanol / 3 h / Reflux 2: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 3: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 4: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
  • 5
  • C17H23N3O4 [ No CAS ]
  • [ 1320288-17-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 2: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 3: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
  • 6
  • [ 1350755-41-7 ]
  • [ 1320288-17-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 2: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
  • 7
  • [ 3943-74-6 ]
  • [ 1320288-17-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1: potassium carbonate / acetonitrile / Reflux 2: nitric acid; acetic anhydride / 0 - 20 °C 3: tetra-(n-butyl)ammonium iodide; potassium carbonate; sodium iodide / acetonitrile / Reflux 4: ammonium acetate; water; iron / ethyl acetate / Reflux 5: acetic acid / water / 20 °C 6: water; sodium hydroxide / methanol / 3 h / Reflux 7: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 8: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 9: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
  • 8
  • [ 111627-40-8 ]
  • [ 1320288-17-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: nitric acid; acetic anhydride / 0 - 20 °C 2: tetra-(n-butyl)ammonium iodide; potassium carbonate; sodium iodide / acetonitrile / Reflux 3: ammonium acetate; water; iron / ethyl acetate / Reflux 4: acetic acid / water / 20 °C 5: water; sodium hydroxide / methanol / 3 h / Reflux 6: N,N-diethylaniline; trichlorophosphate / 7 h / Reflux 7: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C 8: trifluoroacetic acid / isopropyl alcohol / 0.25 h / 160 °C / Microwave irradiation
  • 9
  • [ 214470-57-2 ]
  • [ 1320288-17-2 ]
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