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[ CAS No. 403612-89-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 403612-89-5
Chemical Structure| 403612-89-5
Chemical Structure| 403612-89-5
Structure of 403612-89-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 403612-89-5 ]

CAS No. :403612-89-5 MDL No. :MFCD20257998
Formula : C12H13ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :RRKKSASKQFKRHK-UHFFFAOYSA-N
M.W : 220.70 Pubchem ID :11736158
Synonyms :

Calculated chemistry of [ 403612-89-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.82
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : 4.52
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 3.71
Consensus Log Po/w : 3.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.00725 mg/ml ; 0.0000329 mol/l
Class : Moderately soluble
Log S (Ali) : -4.78
Solubility : 0.00364 mg/ml ; 0.0000165 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.16
Solubility : 0.00152 mg/ml ; 0.00000689 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.95

Safety of [ 403612-89-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 403612-89-5 ]

* 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 [ 403612-89-5 ]

[ 403612-89-5 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 13182-65-5 ]
  • [ 403612-89-5 ]
YieldReaction ConditionsOperation in experiment
82% With diethylamine; trichlorophosphate In hexane for 3h; Heating;
82% With N,N-diethylaniline; trichlorophosphate In benzene for 3h; Heating;
  • 2
  • [ 104116-17-8 ]
  • [ 403612-89-5 ]
  • [ 787638-25-9 ]
YieldReaction ConditionsOperation in experiment
87% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; ethanol for 96h; Heating;
  • 3
  • [ 630-18-2 ]
  • [ 403612-89-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 85 percent / HCl / hexane / 4.5 h / 0 - 5 °C 2.1: Na; MeOH / cooling 2.2: 56 percent / methanol / 6.5 h / 25 - 80 °C 3.1: 82 percent / N,N-diethylaniline; POCl3 / benzene / 3 h / Heating
Multi-step reaction with 3 steps 1.1: 85 percent / HCl / hexane / 4 h / 0 - 5 °C 2.1: NaOMe / ice-cooling 2.2: 56 percent / methanol / 6.5 h / 25 - 80 °C 3.1: 82 percent / POCl3; Et2NH / hexane / 3 h / Heating
  • 4
  • [ 118-92-3 ]
  • [ 403612-89-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: Na; MeOH / cooling 1.2: 56 percent / methanol / 6.5 h / 25 - 80 °C 2.1: 82 percent / N,N-diethylaniline; POCl3 / benzene / 3 h / Heating
  • 5
  • [ 403612-89-5 ]
  • [ 787638-29-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 87 percent / Pd(PPh3)4; aq. Na2CO3 / 1,2-dimethoxy-ethane; ethanol / 96 h / Heating 2: 97 percent / BBr3 / CH2Cl2 / 16 h
  • 6
  • [ 403612-89-5 ]
  • [ 787638-33-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 87 percent / Pd(PPh3)4; aq. Na2CO3 / 1,2-dimethoxy-ethane; ethanol / 96 h / Heating 2: 97 percent / BBr3 / CH2Cl2 / 16 h 3: 86 percent / 4-(dimethylamino)pyridine / CH2Cl2 / 16 h / 20 °C
  • 7
  • [ 403612-89-5 ]
  • diphenyl(1-(2-tert-butyl-quinazolin-4-yl)-2-naphthyl)phosphine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: 87 percent / Pd(PPh3)4; aq. Na2CO3 / 1,2-dimethoxy-ethane; ethanol / 96 h / Heating 2.1: 97 percent / BBr3 / CH2Cl2 / 16 h 3.1: 86 percent / 4-(dimethylamino)pyridine / CH2Cl2 / 16 h / 20 °C 4.1: [1,2-bis(diphenylphosphino)ethane]dichloronickel(II) / dimethylformamide / 0.5 h / 100 °C 4.2: 64 percent / 1,4-diazabicyclo[2.2.2]octane / dimethylformamide / 144 h / 100 °C
  • 8
  • 2,2-dimethylpropionimidic acid methyl ester hydrochloride [ No CAS ]
  • [ 403612-89-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: Na; MeOH / cooling 1.2: 56 percent / methanol / 6.5 h / 25 - 80 °C 2.1: 82 percent / N,N-diethylaniline; POCl3 / benzene / 3 h / Heating
Multi-step reaction with 2 steps 1.1: NaOMe / ice-cooling 1.2: 56 percent / methanol / 6.5 h / 25 - 80 °C 2.1: 82 percent / POCl3; Et2NH / hexane / 3 h / Heating
  • 9
  • [ 118-92-3 ]
  • [ 403612-89-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: NaOMe / ice-cooling 1.2: 56 percent / methanol / 6.5 h / 25 - 80 °C 2.1: 82 percent / POCl3; Et2NH / hexane / 3 h / Heating
  • 10
  • [ 135-19-3 ]
  • [ 403612-89-5 ]
  • [ 787638-29-3 ]
YieldReaction ConditionsOperation in experiment
85% With aluminum (III) chloride In 1,2-dichloro-ethane at 80℃; for 3.5h; Inert atmosphere;
  • 11
  • [ 109-02-4 ]
  • [ 403612-89-5 ]
  • [ 1256556-22-5 ]
  • 12
  • [ 81102-88-7 ]
  • [ 403612-89-5 ]
YieldReaction ConditionsOperation in experiment
With phosphorus pentachloride In sulfolane at 110℃; for 19h;
  • 13
  • [ 3282-30-2 ]
  • [ 403612-89-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfolane / 48 h / 75 - 95 °C 2: phosphorus pentachloride / sulfolane / 19 h / 110 °C
  • 14
  • [ 1885-29-6 ]
  • [ 403612-89-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfolane / 48 h / 75 - 95 °C 2: phosphorus pentachloride / sulfolane / 19 h / 110 °C
  • 16
  • [ 403612-89-5 ]
  • [ 1596371-96-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: ethanol / 14 h / Reflux 2.1: potassium carbonate / acetonitrile 3.1: hydrazine hydrate / methanol / 2 h / Reflux 4.1: bis-(2-oxo-3-oxazolidinyl)phosphoryl chloride / dichloromethane / 2.5 h / 20 °C / Inert atmosphere 4.2: 20 °C / Inert atmosphere
  • 18
  • [ 403612-89-5 ]
  • [ 1596372-29-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: ethanol / 14 h / Reflux 2: potassium carbonate / acetonitrile 3: hydrazine hydrate / methanol / 2 h / Reflux
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