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[ CAS No. 445-06-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 445-06-7
Chemical Structure| 445-06-7
Chemical Structure| 445-06-7
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Product Details of [ 445-06-7 ]

CAS No. :445-06-7 MDL No. :MFCD20693536
Formula : C7H8FNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :HHNBKGKQPAGUFL-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :281131
Synonyms :

Calculated chemistry of [ 445-06-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.15
TPSA : 68.54 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.23 mg/ml ; 0.00651 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.715 mg/ml ; 0.00378 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.442 mg/ml ; 0.00233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 445-06-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 445-06-7 ]

* 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 [ 445-06-7 ]

[ 445-06-7 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 445-06-7 ]
  • [ 75-36-5 ]
  • [ 327-79-7 ]
YieldReaction ConditionsOperation in experiment
With pyridine
  • 2
  • [ 445-06-7 ]
  • [ 1885-14-9 ]
  • 5-Carbophenoxyamino-2-methyl-benzolsulfonyl-fluorid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Rk.m.p-Nitro-cinnamoylchlorid --> 2-Methyl-5-(p-nitro-cinnamoylamino)-benzolsulfonylfluorid;
YieldReaction ConditionsOperation in experiment
5-Acetamino-2-methyl-benzolsulfonylfluorid, sd. wss.-aethanol. HCl;
2-Methyl-5-nitro-benzolsulfonylfluorid, H2-Raney-Ni;
from reduction of corresponding nitro compound in Zn/HCl;
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; tin at 40℃;
  • 6
  • [ 7647-01-0 ]
  • [ 453-53-2 ]
  • [ 445-06-7 ]
YieldReaction ConditionsOperation in experiment
at 36 - 40℃;
  • 8
  • [ 121-02-8 ]
  • [ 445-06-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium fluoride; 18-crown-6 ether / acetonitrile / 12 h / 25 °C 2: hydrogen; palladium 10% on activated carbon / methanol / 12 h / 25 °C / 775.74 Torr
  • 9
  • [ 445-06-7 ]
  • 2-(4-chloro-5-methyl-6-oxopyridazin-1(6H)-yl)acetic acid [ No CAS ]
  • 2-(4-chloro-5-methyl-6-oxopyridazin-1(6H)-yl)-N-(4-methyl-3-((3-phenylpiperidin-1-yl)sulfonyl)phenyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: thionyl chloride / N,N-dimethyl-formamide; tetrahydrofuran / 0.5 h / 0 - 60 °C 1.2: 0.5 h / 0 - 25 °C 2.1: triethylamine / tetrahydrofuran / 12 h / 60 °C
  • 10
  • [ 445-06-7 ]
  • 2-(4-chloro-5-methyl-6-oxopyridazin-1(6H)-yl)acetic acid [ No CAS ]
  • 5-[[2-(4-chloro-5-methyl-6-oxo-pyridazin-1-yl)acetyl]amino]-2-methylbenzenesulfonyl fluoride [ No CAS ]
YieldReaction ConditionsOperation in experiment
60 mg Stage #1: 2-(4-chloro-5-methyl-6-oxopyridazin-1(6H)-yl)acetic acid With thionyl chloride In tetrahydrofuran; N,N-dimethyl-formamide at 0 - 60℃; for 0.5h; Stage #2: 5-amino-2-methylbenzenesulfonyl fluoride With triethylamine In tetrahydrofuran; N,N-dimethyl-formamide at 0 - 25℃; for 0.5h; Intermediate 523: 5-[[2-(4-chloro-5-methyl-6-oxo-pyridazin-1-yl)acetyl]amino]-2-methyl-benzenesulfonyl fluoride [001557] To a mixture of 2-(4-chloro-5-methyl-6-oxo-pyridazin-1-yl)acetic acid (Intermediate 37, 64.25 mg, 317.11 umol) and DMF (2.32 mg, 31.71 umol, 2.44 uL) in THF (2 mL) was added thionyl chloride (56.59 mg, 475.67 umol, 34.51 uL) at 0°C, then heated at 60°C for 30 min, cooled to 0°C, treated with 5-amino-2-methyl-benzenesulfonyl fluoride (Intermediate 522, 60 mg, 317.11 umol) and TEA (64.18 mg, 634.23 umol, 88.28 uL), the mixture was warmed to 25°C and stirred for 30 min. The mixture was diluted with saturated aqueous sodium hydrogen carbonate, extracted twic with ethyl acetate, combined organic layers were washed with saturated aquoues sodium chloride, dried over sodium sulfate, insoluble materials removed by filtration, volatiles removed under reduced pressure and the residue purified by prep-TLC on silica gel eluting with 10% methanol in dichloromethane to afford the title compound as a yellow solid (60 mg). [001558] LCMS: Rt=0.908 min, [M+H]+=373.9
60 mg Stage #1: 2-(4-chloro-5-methyl-6-oxopyridazin-1(6H)-yl)acetic acid With thionyl chloride In tetrahydrofuran; N,N-dimethyl-formamide at 0 - 60℃; for 0.5h; Stage #2: 5-amino-2-methylbenzenesulfonyl fluoride With triethylamine In tetrahydrofuran; N,N-dimethyl-formamide at 0 - 25℃; for 0.5h; Intermediate 523: 5-[[2-(4-chloro-5-methyl-6-oxo-pyridazin-1-yl)acetyl]amino]-2-methyl-benzenesulfonyl fluoride [001557] To a mixture of 2-(4-chloro-5-methyl-6-oxo-pyridazin-1-yl)acetic acid (Intermediate 37, 64.25 mg, 317.11 umol) and DMF (2.32 mg, 31.71 umol, 2.44 uL) in THF (2 mL) was added thionyl chloride (56.59 mg, 475.67 umol, 34.51 uL) at 0°C, then heated at 60°C for 30 min, cooled to 0°C, treated with 5-amino-2-methyl-benzenesulfonyl fluoride (Intermediate 522, 60 mg, 317.11 umol) and TEA (64.18 mg, 634.23 umol, 88.28 uL), the mixture was warmed to 25°C and stirred for 30 min. The mixture was diluted with saturated aqueous sodium hydrogen carbonate, extracted twic with ethyl acetate, combined organic layers were washed with saturated aquoues sodium chloride, dried over sodium sulfate, insoluble materials removed by filtration, volatiles removed under reduced pressure and the residue purified by prep-TLC on silica gel eluting with 10% methanol in dichloromethane to afford the title compound as a yellow solid (60 mg). [001558] LCMS: Rt=0.908 min, [M+H]+=373.9
  • 11
  • [ 453-53-2 ]
  • [ 445-06-7 ]
YieldReaction ConditionsOperation in experiment
3.9 g With palladium 10% on activated carbon; hydrogen In methanol at 25℃; for 12h; Intermediate 522: 5-amino-2-methyl-benzenesulfonyl fluoride [001555] A mixture of 2-methyl-5-nitro-benzenesulfonyl fluoride (Intermediate 521, 4.72 g, 21.53 mmol) and palladium on carbon (600 mg, 10% w/w) in methanol (30 mL) was stirred at 25°C for 12 hr under an atmosphere of hydrogen (15psi). Insoluble materials were removed by filtration through Celite, volatiles removed unde reduced pressure to afford the title compound as a yellow oil (3.9 g). [001556] LCMS: Rt=0.659min, [M-H]+= 190.1
3.9 g With palladium 10% on activated carbon; hydrogen In methanol at 25℃; for 12h; Intermediate 522: 5-amino-2-methyl-benzenesulfonyl fluoride [001555] A mixture of 2-methyl-5-nitro-benzenesulfonyl fluoride (Intermediate 521, 4.72 g, 21.53 mmol) and palladium on carbon (600 mg, 10% w/w) in methanol (30 mL) was stirred at 25°C for 12 hr under an atmosphere of hydrogen (15psi). Insoluble materials were removed by filtration through Celite, volatiles removed unde reduced pressure to afford the title compound as a yellow oil (3.9 g). [001556] LCMS: Rt=0.659min, [M-H]+= 190.1
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