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[ CAS No. 1227002-03-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1227002-03-0
Chemical Structure| 1227002-03-0
Chemical Structure| 1227002-03-0
Structure of 1227002-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1227002-03-0 ]

CAS No. :1227002-03-0 MDL No. :MFCD22375099
Formula : C7H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NPTBHGUGAXCDOC-UHFFFAOYSA-N
M.W : 186.60 Pubchem ID :67375931
Synonyms :

Calculated chemistry of [ 1227002-03-0 ]      Expand+

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 : 1.0
Molar Refractivity : 44.93
TPSA : 65.21 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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.58 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (Ali) : -1.95
Solubility : 2.1 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.815 mg/ml ; 0.00437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 1227002-03-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1227002-03-0 ]

* 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 [ 1227002-03-0 ]

[ 1227002-03-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 330660-35-0 ]
  • [ 1227002-03-0 ]
  • [ 1226890-40-9 ]
  • [ 1227002-04-1 ]
YieldReaction ConditionsOperation in experiment
36% In dichloromethane; acetonitrile; The reaction with <strong>[1227002-03-0]methyl 2-amino-5-chloroisonicotinate</strong> takes place analogously to the reaction procedure in Example (Ik-127) using: 601 mg (3.21 mmol) of <strong>[1227002-03-0]methyl 2-amino-5-chloroisonicotinate</strong> in 28.0 ml of dichloromethane, 1064 mg (3.21 mmol) of 1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carbonyl chloride, 431 mg of silver(I) cyanide in 28.0 ml of acetonitrile. The remaining residue is purified by means of column chromatography on silica gel using the eluent mixture cyclohexane:acetone (gradient). This gives 563 mg of methyl 5-chloro-2-([1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-isonicotinate (36%).
  • 2
  • [ 6937-03-7 ]
  • [ 1227002-03-0 ]
YieldReaction ConditionsOperation in experiment
16% In N-methyl-acetamide; N-chloro-succinimide; ethyl acetate; Example (Ik-129) 5-Chloro-2-([1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)isonicotinic acid 1.50 g (9.85 mmol) of methyl 2-aminoisonicotinate (commercially available) are stirred in 15 ml of dimethylformamide and admixed at a temperature of -18 C. in portions with 1.83 g (13.8 mol) of N-chlorosuccinimide. The mixture is then stirred for a further hour at -18 C. For work-up, the total reaction mixture is taken up in ethyl acetate and shaken against an aqueous sodium thiosulphate solution. The organic phase is then washed with water, dried over sodium sulphate and concentrated by evaporation in vacuo. The remaining residue is purified by means of column chromatography on silica gel using the eluent mixture cyclohexane:acetone (gradient). This gives 383 mg of methyl 2-amino-5-chloroisonicotinate (16%). 1H-NMR (400 MHz, d6-DMSO): delta=8.00 (s, 1H), 6.78 (s, 1H), 6.25 (br. s, 2H), 3.85 (s, 3H) ppm. HPLC-MSa): log P=1.30; mass (m/z)=187 [M+H]+.
  • 3
  • [ 1227002-03-0 ]
  • [ 1226999-63-8 ]
  • 4
  • [ 24424-99-5 ]
  • [ 1227002-03-0 ]
  • C17H23ClN2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
6.36 g With dmap; triethylamine; In N,N-dimethyl-formamide; at 20.0℃; for 72.0h; To a solution of <strong>[1227002-03-0]methyl 2-amino-5-chloroisonicotinate</strong> (4.75 g, 25.5 mmol) in DMF (40 mL) was added 4-(dimethylamino)pyridine (0.466 g, 3.82 mmol), triethylamine (10.62 mL, 76 mmol), and di-tert-butyl dicarbonate (16.67 g, 76 mmol). The reaction was stirred at room temperature for 3 d. The reaction was quenched with water (40 mL). The aqueous layer was extracted with EtOAc (100 mL, three times), and the combined organic layers were washed with water, brine, dried (MgS04) and concentrated. The residue was purified by flash chromatography (80 g silica gel column, gradient elution from hexanes to 15% EtOAc/hexanes) to provide bis-Boc aminopyridine (6.36 g, 16.44 mmol) as a white powder.
  • 5
  • [ 1227002-03-0 ]
  • C16H23ClN2O5 [ No CAS ]
  • 6
  • [ 1227002-03-0 ]
  • C16H21ClN2O5 [ No CAS ]
  • 7
  • [ 1227002-03-0 ]
  • C20H30ClN3O5S [ No CAS ]
  • 8
  • [ 1227002-03-0 ]
  • C39H49ClN4O7S2 [ No CAS ]
  • 9
  • [ 1227002-03-0 ]
  • 2-(2-(2-(amino(2-amino-5-chloropyridin-4-yl)methyl)benzo[b]thiophen-7-yl)pyridin-4-yl)propane-1,2-diol [ No CAS ]
  • 10
  • [ 1227002-03-0 ]
  • N-((2-amino-5-chloro-4-pyridinyl)(7-(4-(1,2-dihydroxy-1-methylethyl)-2-pyridinyl)-1-benzothiophen-2-yl)methyl)cyclopropanesulfonamide [ No CAS ]
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