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[ CAS No. 565456-77-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 565456-77-1
Chemical Structure| 565456-77-1
Structure of 565456-77-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 565456-77-1 ]

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Product Details of [ 565456-77-1 ]

CAS No. :565456-77-1 MDL No. :MFCD11865137
Formula : C9H16ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FKVUDBWXNAFSPB-MKXDVQRUSA-N
M.W : 205.68 Pubchem ID :11229498
Synonyms :

Calculated chemistry of [ 565456-77-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.86
TPSA : 38.33 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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.57 mg/ml ; 0.00763 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.23 mg/ml ; 0.00597 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.45
Solubility : 7.23 mg/ml ; 0.0352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 565456-77-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 565456-77-1 ]

* 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 [ 565456-77-1 ]

[ 565456-77-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 565456-77-1 ]
  • [ 394730-60-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: BOP; N-methylmorpholine / CH2Cl2; dimethylformamide / 24 h / 20 °C 2: HCl / dioxane / 3 h / 20 °C 3: CH2Cl2 / 20 °C 4: LiOH*H2O / tetrahydrofuran; H2O / 3 h / 20 °C 5: EDCI; HOOBt; N-methylmorpholine / dimethylformamide; CH2Cl2 / 48 h / -20 °C 6: dichloroacetic acid; EDCI; DMSO / toluene / 4 h / 20 °C
Multi-step reaction with 4 steps 1.1: N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol / dichloromethane / 0.17 h / 0 - 5 °C 1.2: 6 h / 25 - 30 °C 2.1: water; lithium hydroxide monohydrate / tetrahydrofuran / 6 h / 25 - 30 °C 3.1: N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol; dicyclohexyl-carbodiimide / dichloromethane / 5 h / 0 - 30 °C 4.1: Dess-Martin periodane / dichloromethane / 0 - 30 °C
  • 2
  • [ 565456-77-1 ]
  • [ 2628280-40-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 1 h / 0 - 20 °C / Inert atmosphere 2: lithium hydroxide / tetrahydrofuran; water / 3 h / 0 - 20 °C 3: hydrogenchloride / 1,4-dioxane / 6 h / 0 - 20 °C 4: triethylamine / dichloromethane / 2 h / 0 - 20 °C 5: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 0 - 20 °C / Inert atmosphere 6: Burgess Reagent / dichloromethane / 0.5 h / Reflux
Multi-step reaction with 4 steps 1: benzotriazol-1-ol; 4-methyl-morpholine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 0 - 23 °C / Inert atmosphere 2: zinc(II) chloride / dichloromethane / 12 h / 23 °C / Inert atmosphere 3: lithium hydroxide monohydrate / tetrahydrofuran / 1 h / 0 - 23 °C / Inert atmosphere 4: 4-methyl-morpholine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 730 min / 0 - 23 °C / Inert atmosphere
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