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[ CAS No. 1179361-66-0 ] {[proInfo.proName]}

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Chemical Structure| 1179361-66-0
Chemical Structure| 1179361-66-0
Structure of 1179361-66-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1179361-66-0 ]

CAS No. :1179361-66-0 MDL No. :MFCD12755550
Formula : C7H10ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :JOUDWIBACXLPIO-UHFFFAOYSA-N
M.W :187.63 Pubchem ID :53484939
Synonyms :

Calculated chemistry of [ 1179361-66-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.96
TPSA : 71.99 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 2.83 mg/ml ; 0.0151 mol/l
Class : Very soluble
Log S (Ali) : -2.02
Solubility : 1.8 mg/ml ; 0.0096 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.54 mg/ml ; 0.0135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 1179361-66-0 ]

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

Application In Synthesis of [ 1179361-66-0 ]

* 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 [ 1179361-66-0 ]

[ 1179361-66-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1960390-87-7 ]
  • [ 1179361-66-0 ]
  • [ 4637-24-5 ]
  • [ 1960390-88-8 ]
YieldReaction ConditionsOperation in experiment
0.48 g Stage #1: 1-(3-benzyloxy-4,5-difluoro-phenyl)piperidin-4-one; <i>N</i>,<i>N</i>-dimethyl-formamide dimethyl acetal In acetonitrile at 90℃; for 2h; Stage #2: 4-methoxypyridine-2-carboxamidine hydrochloride With potassium carbonate In ethanol at 90℃; 24.2 Step 2: Preparation of 6-(3-benzyloxy-4,5-difluoro-phenyl)-2-(4-methoxy-2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine A solution of 1-(3-benzyloxy-4,5-difluoro-phenyl)piperidin-4-one (314 mg, 0.99 mmol) and DMFDMA (1 mL) in acetonitrile (9 mL) was heated with stirring at 90 °C for 2 hrs. The reaction mixture was concentrated in vacuo and the residue was dissolved in EtOH (10 mL). Tothe solution was added 4-methoxypyridine-2-carboxamidine hydrochloride (185 mg, 0.99 mmol) and potassium carbonate (280 mg, 2.0 mmol) successively and the reaction was heated with stirring at 90 °C overnight. The reaction mixture was cooled to rt, diluted with water (20 mL) and extracted with EA (30 mL). The organic layer was separated and washed with brine, dried over anhydrous Na2SO4 and concentrated in vacuo to give 6-(3-benzyloxy-4,5-difluoro-phenyl)-2-(4-methoxy-2-pyridyl)-7 , 8-dthydro-5H-pyrido [4,3-d]pyrimidine (0.48 g), which was used in the next step without purification.
  • 2
  • [ 36057-44-0 ]
  • 4-methoxypyridine-2-carboxamidine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.2 g To a solution of 4-methyoxypyridine-2-carbonitrile (1.0 g, 7.46 mmol) in methanol (20 mL)was added NaOCH3 (80 mg, 1.49 mmol). The reaction mixture was stuffed at rt for 12 hrs. To the resulting mixture was added NH4C1 (399 mg, 7.46 mmol). After being heated under reflux for 3hrs, the reaction mixture was concentrated in vacuo. The residue was suspended in ethanol (30 mL) and the suspension was heated under reflux for lhr. The resulting mixture was cooled to rt and filtered. The filtrate was concentrated in vacuo to give 4-metyoxypyridine-2--carboxarnidine hydrochloride (1.2 g).
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