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[ CAS No. 407-97-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 407-97-6
Chemical Structure| 407-97-6
Structure of 407-97-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 407-97-6 ]

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Product Details of [ 407-97-6 ]

CAS No. :407-97-6 MDL No. :MFCD01709395
Formula : C5H10BrF Boiling Point : No data available
Linear Structure Formula :- InChI Key :GMYIZICPHREVDH-UHFFFAOYSA-N
M.W : 169.04 Pubchem ID :120236
Synonyms :

Calculated chemistry of [ 407-97-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.07
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.96
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.24 mg/ml ; 0.00731 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.54 mg/ml ; 0.00908 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.158 mg/ml ; 0.000935 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 407-97-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H225-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 407-97-6 ]

* 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 [ 407-97-6 ]

[ 407-97-6 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 111-24-0 ]
  • [ 407-97-6 ]
  • 2
  • [ 407-97-6 ]
  • [ 143-33-9 ]
  • [ 373-31-9 ]
  • 3
  • [ 407-97-6 ]
  • [ 333-20-0 ]
  • [ 661-18-7 ]
  • 4
  • [ 407-97-6 ]
  • [ 1066-26-8 ]
  • [ 353-15-1 ]
  • 6
  • [ 407-97-6 ]
  • [ 135-19-3 ]
  • [ 366-34-7 ]
  • 7
  • [ 407-97-6 ]
  • [ 105-53-3 ]
  • [ 319-29-9 ]
  • 8
  • [ 407-97-6 ]
  • silver methanesulfonate [ No CAS ]
  • [ 407-66-9 ]
  • 9
  • [ 407-97-6 ]
  • [ 1609-66-1 ]
  • N-[1-(5-fluoropentyl)-4-piperidinyl]-N-phenylpropanamide [ No CAS ]
  • 10
  • [ 407-97-6 ]
  • [ 72996-78-2 ]
  • methyl 4-[N-(1-oxopropyl)-N-phenylamino]-1-(5-fluoropentyl)-4-piperidinecarboxylate [ No CAS ]
  • 11
  • N-cyclopropyl-1-{4-[(ethylamino)carbonyl]-2-hydroxyphenyl}-1H-1,2,3-triazole-4-carboxamide [ No CAS ]
  • [ 407-97-6 ]
  • N-cyclopropyl-1-{4-[(ethylamino)carbonyl]-2-[(5-fluoropentyl)oxy]phenyl}-1H-1,2,3-triazole-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With potassium carbonate; In N,N-dimethyl-formamide; at 50℃; To a solution of N-cyclopropyl-1-{4-[(ethylamino)carbonyl]-2-hydroxyphenyl}-1H-1,2,3-triazole-4-carboxamide (0.16 g) obtained in Example 139 in DMF (5 ml) were added <strong>[407-97-6]1-bromo-5-fluoropentane</strong> (0.11 g) and potassium carbonate (0.07 g), and the mixture was stirred at 50°C overnight. The reaction mixture was allowed to cool to room temperature, and water was added to the reaction mixture. The deposited precipitate was collected by filtration, washed with water, and recrystallized from ethanol-water to give the title compound as a pale-brown powder (0.12 g, 60percent). NMR (CDCl3) delta: 0.68-0.72 (2H, m), 0.86-0.93 (2H, m), 1.29 (3H, t, J = 7.2), 1.52-1.90 (7H, m), 2.93-2.96 (2H, m), 3.51-3.58 (2H, m), 4.19 (2H, t, J = 6.6), 4.45 (2H, td, J = 6.0, 47.3), 6.15 (1H, brs), 7.36 (1H, dd, J = 1.7, 8.3), 7.65 (1H, d, J = 1.7), 7.88 (1H, d, J = 8.3), 8.68 (1H, s).
  • 12
  • N-cyclopropyl-1-{4-[(ethylamino)carbonyl]-2-hydroxyphenyl}-5-methyl-1H-1,2,3-triazole-4-carboxamide [ No CAS ]
  • [ 407-97-6 ]
  • N-cyclopropyl-1-{4-[(ethylamino)carbonyl]-2-[(5-fluoropentyl)oxy]phenyl}-5-methyl-1H-1,2,3-triazole-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With potassium carbonate; In N,N-dimethyl-formamide; at 50℃; To a solution of N-cyclopropyl-1-{4-[(ethylamino)carbonyl]-2-hydroxyphenyl}-5-methyl-1H-1,2,3-triazole-4-carboxamide (0.17 g) obtained in Example 141 in DMF (5 ml) were added <strong>[407-97-6]1-bromo-5-fluoropentane</strong> (0.11 g) and potassium carbonate (0.07 g), and the mixture was stirred at 50°C overnight. The reaction mixture was allowed to cool to room temperature, water was added to the reaction mixture, and the mixture was extracted with ethyl acetate-hexane (2:1). The organic layer was dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure. The residue was purified by silica gel column (ethyl acetate) to give the title compound as a pale-yellow amorphous substance (0.16 g, 77percent). NMR (CDCl3) delta: 0.65-0.70 (2H, m), 0.85-0.91 (2H, m), 1.29 (3H, t, J = 7.2), 1.35-1.43 (2H, m), 1.57-1.76 (4H, m), 2.46 (3H, s), 2.87-2.95 (1H, m), 3.49-3.59 (2H, m), 4.07 (2H, t, J = 6.6), 4.38 (2H, td, J = 6.0, 47.3), 6.19 (1H, brs), 7.31-7.41 (3H, m), 7.61 (1H, d, J = 1.3).
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