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[ CAS No. 1393584-77-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1393584-77-4
Chemical Structure| 1393584-77-4
Chemical Structure| 1393584-77-4
Structure of 1393584-77-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1393584-77-4 ]

CAS No. :1393584-77-4 MDL No. :MFCD22544826
Formula : C9H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KJZQAMDGRQFPNL-UHFFFAOYSA-N
M.W : 199.63 Pubchem ID :72215261
Synonyms :

Calculated chemistry of [ 1393584-77-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.24
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.843 mg/ml ; 0.00423 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.06 mg/ml ; 0.00533 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0611 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 1393584-77-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 UN#:3261
Hazard Statements:H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1393584-77-4 ]

* 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 [ 1393584-77-4 ]

[ 1393584-77-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 39621-00-6 ]
  • [ 1393584-77-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine / N,N-dimethyl-formamide / 16 h / 80 °C / 2585.81 Torr 2: sodium hydroxide; methanol / dichloromethane / 12 h / 0 °C 3: thionyl chloride / dichloromethane / 1.5 h / 20 °C
  • 2
  • [ 4566-82-9 ]
  • [ 1393584-77-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide; methanol / dichloromethane / 12 h / 0 °C 2: thionyl chloride / dichloromethane / 1.5 h / 20 °C
  • 3
  • [ 69971-39-7 ]
  • [ 1393584-77-4 ]
YieldReaction ConditionsOperation in experiment
31% With thionyl chloride In dichloromethane at 20℃; for 1.5h; 57.57-3 Step 57-3 Synthesis of methyl 6-(chloromethyl)-4-methylpicolinate (INT 57-3) Into a solution of INT 57-2 (200 mg, 1.1 mmol) in DCM (7 mL) at 0°C was added SOCb (1 mL, 13.8 mmol). After stirring for 1.5 h at rt, the reaction mixture was concentrated to provide 32 mg (31%) of methyl 6-(chloromethyl)-4-methylpicolinate (INT 57-3) as a white solid that was used without further purification. LCMS-ESI (m/z) calculated for C9H10CINO2: 199.04; found 200.0 (M+H)+, tR = 0.755 min (Method 6).
  • 4
  • [ 1393584-77-4 ]
  • [ 39885-50-2 ]
  • [ 2492597-12-1 ]
YieldReaction ConditionsOperation in experiment
0.67% With sodium hydroxide In N,N-dimethyl-formamide at 25℃; for 0.5h; 57.57-4 Step 57-4. Synthesis of 6-(((2-chloro-4-(trifluoromethvDphenvDamino)methvD-4- methylpicolinic acid (Compound 57-1) Into a solution of INT 57-3 (200 mg, 1.0 mmol) and 2-chloro-4-(trifluoromethyl) aniline (195.9 mg, 1.00 mmol) in DMF (3 mL) was added NaOH (400.7 mg, 10.02 mmol). The reaction mixture was stirred at 25°C for 0.5 hr. The mixture was diluted with EhO (10 mL), adjusted to pH=7 with HC1 (36%), then filtered and concentrated to provide a residue that was purified by reverse-phase prep HPLC (EhO/ CEbCN with 0.225% FA) to provide 2.2 mg (0.67%) of 6-(((2-chloro-4-(trifluoromethyl)phenyl)amino)methyl)-4-methylpicolinic acid (Compound 57-1) as a white solid. LCMS-ESI (m/z) calculated for C15H12CIF3N2O2: 344.05; found 345.0 (M+H)+, tR = 0.873 min (Method 6). NMR (400 MHz, MeOD4) d ppm 2.35 - 2.51 (s, 3 H) 4.58 - 4.70 (s, 2 H) 6.60 - 6.81 (m, 1 H) 7.26 - 7.35 (m, 1 H) 7.39 - 7.46 (m, 1 H) 7.50 - 7.60 (s, 1 H) 7.80 - 8.05 (s, 1 H).
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