Home Cart 0 Sign in  

[ CAS No. 137195-33-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 137195-33-6
Chemical Structure| 137195-33-6
Structure of 137195-33-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 137195-33-6 ]

Related Doc. of [ 137195-33-6 ]

Alternatived Products of [ 137195-33-6 ]

Product Details of [ 137195-33-6 ]

CAS No. :137195-33-6 MDL No. :MFCD00156669
Formula : C8H9ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :VLVHGNUUHYJMMG-UHFFFAOYSA-N
M.W : 184.62 Pubchem ID :14532018
Synonyms :

Calculated chemistry of [ 137195-33-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.64
TPSA : 41.13 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.417 mg/ml ; 0.00226 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.53 mg/ml ; 0.00287 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.222 mg/ml ; 0.0012 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.3

Safety of [ 137195-33-6 ]

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

Application In Synthesis of [ 137195-33-6 ]

* 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 [ 137195-33-6 ]

[ 137195-33-6 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 96-32-2 ]
  • [ 137195-33-6 ]
  • [ 158631-41-5 ]
YieldReaction ConditionsOperation in experiment
59% With potassium carbonate In diethyl ether; water Ambient temperature;
  • 2
  • [ 105-36-2 ]
  • [ 137195-33-6 ]
  • [ 133762-16-0 ]
YieldReaction ConditionsOperation in experiment
70% With potassium carbonate In diethyl ether; water for 3h; Ambient temperature;
  • 3
  • [ 137195-33-6 ]
  • [ 4964-44-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 70 percent / benzene / 4 h / Heating 3: NaOH aq. 4: Dowtherm A / 1 h / 200 °C
Multi-step reaction with 3 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 82 percent / 1M NaOH / ethanol / 0.5 h / Ambient temperature 3: Dowtherm A / 1 h / 200 °C
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 65 percent / K2CO3 / H2O / 1.) reflux, 1 h, 2.) r.t., 12 h 3: oxidizer / Ambient temperature 4: Dowtherm A / 1 h / 200 °C
  • 4
  • [ 137195-33-6 ]
  • [ 158631-50-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 70 percent / benzene / 4 h / Heating 3: NaOH aq.
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 82 percent / 1M NaOH / ethanol / 0.5 h / Ambient temperature
Multi-step reaction with 3 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 65 percent / K2CO3 / H2O / 1.) reflux, 1 h, 2.) r.t., 12 h 3: oxidizer / Ambient temperature
  • 5
  • [ 137195-33-6 ]
  • [ 158631-44-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 65.8 percent / 24 h / Ambient temperature
  • 6
  • [ 137195-33-6 ]
  • [ 158631-43-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 68.3 percent / 24 h / Ambient temperature
  • 7
  • [ 137195-33-6 ]
  • [ 158631-46-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 66.6 percent / 24 h / Ambient temperature
  • 8
  • [ 137195-33-6 ]
  • [ 158631-45-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 72.1 percent / 24 h / Ambient temperature
  • 9
  • [ 137195-33-6 ]
  • [ 158631-67-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 70 percent / benzene / 4 h / Heating 3: NaOH aq. 4: 1.) HCl, 2.) aq. CH3COONa / 1.) 5 h, 2.) 70 deg C
Multi-step reaction with 3 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 82 percent / 1M NaOH / ethanol / 0.5 h / Ambient temperature 3: 1.) HCl, 2.) aq. CH3COONa / 1.) 5 h, 2.) 70 deg C
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 65 percent / K2CO3 / H2O / 1.) reflux, 1 h, 2.) r.t., 12 h 3: oxidizer / Ambient temperature 4: 1.) HCl, 2.) aq. CH3COONa / 1.) 5 h, 2.) 70 deg C
  • 10
  • [ 137195-33-6 ]
  • [ 158631-42-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 70 percent / benzene / 4 h / Heating
  • 11
  • [ 137195-33-6 ]
  • [ 158631-47-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 60.9 percent / 24 h / Ambient temperature
  • 12
  • [ 137195-33-6 ]
  • [ 158631-72-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 70 percent / benzene / 4 h / Heating 3: NaOH aq. 4: 1.) HCl, 2.) aq. CH3COONa / 1.) 5 h, 2.) 70 deg C 5: 72.4 percent / 24 h / Ambient temperature
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 82 percent / 1M NaOH / ethanol / 0.5 h / Ambient temperature 3: 1.) HCl, 2.) aq. CH3COONa / 1.) 5 h, 2.) 70 deg C 4: 72.4 percent / 24 h / Ambient temperature
Multi-step reaction with 5 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 65 percent / K2CO3 / H2O / 1.) reflux, 1 h, 2.) r.t., 12 h 3: oxidizer / Ambient temperature 4: 1.) HCl, 2.) aq. CH3COONa / 1.) 5 h, 2.) 70 deg C 5: 72.4 percent / 24 h / Ambient temperature
  • 13
  • [ 137195-33-6 ]
  • [ 158631-73-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 70 percent / benzene / 4 h / Heating 3: NaOH aq. 4: 1.) HCl, 2.) aq. CH3COONa / 1.) 5 h, 2.) 70 deg C 5: 64.3 percent / 24 h / Ambient temperature
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 82 percent / 1M NaOH / ethanol / 0.5 h / Ambient temperature 3: 1.) HCl, 2.) aq. CH3COONa / 1.) 5 h, 2.) 70 deg C 4: 64.3 percent / 24 h / Ambient temperature
Multi-step reaction with 5 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 65 percent / K2CO3 / H2O / 1.) reflux, 1 h, 2.) r.t., 12 h 3: oxidizer / Ambient temperature 4: 1.) HCl, 2.) aq. CH3COONa / 1.) 5 h, 2.) 70 deg C 5: 64.3 percent / 24 h / Ambient temperature
  • 14
  • [ 137195-33-6 ]
  • [ 158631-56-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 70 percent / benzene / 4 h / Heating 3: NaOH aq. 4: 52.9 percent / Zn, 25percent HCl / ethanol / 0.5 h / Heating
Multi-step reaction with 3 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 82 percent / 1M NaOH / ethanol / 0.5 h / Ambient temperature 3: 52.9 percent / Zn, 25percent HCl / ethanol / 0.5 h / Heating
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 65 percent / K2CO3 / H2O / 1.) reflux, 1 h, 2.) r.t., 12 h 3: oxidizer / Ambient temperature 4: 52.9 percent / Zn, 25percent HCl / ethanol / 0.5 h / Heating
  • 15
  • [ 137195-33-6 ]
  • [ 158631-48-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 64.2 percent / 2.) HCl / 24 h / Ambient temperature
  • 16
  • [ 137195-33-6 ]
  • [ 158631-61-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 70 percent / benzene / 4 h / Heating 3: NaOH aq. 4: 73.5 percent / HCl / 5 h
Multi-step reaction with 3 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 82 percent / 1M NaOH / ethanol / 0.5 h / Ambient temperature 3: 73.5 percent / HCl / 5 h
Multi-step reaction with 4 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 65 percent / K2CO3 / H2O / 1.) reflux, 1 h, 2.) r.t., 12 h 3: oxidizer / Ambient temperature 4: 73.5 percent / HCl / 5 h
  • 17
  • [ 137195-33-6 ]
  • [ 158631-49-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / K2CO3 / H2O; diethyl ether / 3 h / Ambient temperature 2: 65 percent / K2CO3 / H2O / 1.) reflux, 1 h, 2.) r.t., 12 h
  • 18
  • [ 24424-99-5 ]
  • [ 137195-33-6 ]
  • [ 667467-65-4 ]
YieldReaction ConditionsOperation in experiment
59% With triethylamine In tetrahydrofuran for 20.25h; 1.C 82.16 g of the product obtained in stage B are dissolved in THF (1.7 l).106.72 g of di(t-butyl) dicarbonate are subsequently added, followed, dropwise over 15 min, by 94.4 g of triethylamine.The mixture is left stirring for 20 hours and is then filtered to remove the triethylamine salts, which are rinsed with THF. The solvent is evaporated and the residue is taken up in a heptane/AcOEt (1:2) mixture and NaH2PO4 (1M aqueous solution).Extraction is carried out with ethyl acetate and washing is carried out with water.The organic phase is dried over MgSO4 and then evaporated to dryness. 65.42 grams (59%) of the expected product are obtained. NMR spectrum: (CDCl3) 9H: 1.46 ppm (s) Hf; 2H: 4.38 ppm (s) He; 1H: 6.91 ppm (bd, J=8) Hd or Ha; 1H: 6.96 ppm (td, J=8 and 1.5) Hc; 1H: 7.43 ppm (td, J=8 and 1.5) Hb; 1H: 7.91 ppm (dd, J=8 and 1.5) Ha or Hd; 1H: 7.1 ppm (s) mobile proton. Mass spectrum: 248+M+; 233+M+-CH3; 192+M+-tBu; 148+M+-boc; 119+M+-[-(NH-Nboc)-]; 57+tBu+; IR spectrum: 1712, 1670 cm-1 ν(CO); 1610, 1578 cm-1 ν(CC) aromatic.
  • 19
  • [ 667467-64-3 ]
  • [ 137195-33-6 ]
YieldReaction ConditionsOperation in experiment
60% Stage #1: 4-Cinnolinol hydrochloride With acetic acid; zinc In ethanol at 20℃; for 0.833333h; Stage #2: With hydrogenchloride In ethanol; ethyl acetate at -15℃; 1.B 69.41 g of the product obtained in stage A are dissolved in 2.5 l of ethanol. 62.79 g of zinc powder are subsequently added, followed, slowly, by a mixture of 300 ml of ethanol and 150 ml of acetic acid at ambient temperature.The mixture is heated at reflux for 30 min.The reaction medium is subsequently separated by settling, and the zinc residue is washed several times with ethanol.After being allowed to cool for 20 minutes in an ice/methanol mixture (-15° C.), a solution of hydrogen chloride gas in ethyl acetate is then added (350 ml; 4M).The precipitate formed is filtered off, washed with ether and then with pentane, and finally dried (under reduced pressure).42.12 grams (60%) of the expected product are obtained. NMR spectrum: (d6-DMSO) 2H: 4.04 ppm (s) He; 1H: 7.00 ppm (td, J=8 and 1.5) 1H: 7.55 ppm (td, J=8 and 1.5) Hb and Hc; 1H: 7.06 ppm (bd, J=8) 1H: 7.73 ppm (dd, J=8 and 1.5) Ha and Hd; 1H: 9.77 ppm (s) mobile proton. Mass spectrum: 148+M+; 119+M+; 92+M+; 36+/38+ salification of the product. IR spectrum: 1686 cm-1 ν(CO); 1606, 1550, 1520 cm-1 aromatic+conjugated system.
Same Skeleton Products
Historical Records