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[ CAS No. 56602-33-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 56602-33-6
Chemical Structure| 56602-33-6
Structure of 56602-33-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 56602-33-6 ]

CAS No. :56602-33-6 MDL No. :MFCD00011948
Formula : C12H22F6N6OP2 Boiling Point : -
Linear Structure Formula :- InChI Key :MGEVGECQZUIPSV-UHFFFAOYSA-N
M.W : 442.28 Pubchem ID :151348
Synonyms :
Chemical Name :((1H-Benzo[d][1,2,3]triazol-1-yl)oxy)tris(dimethylamino)phosphonium hexafluorophosphate(V)

Calculated chemistry of [ 56602-33-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 12.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.3
TPSA : 76.84 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.37
Log Po/w (WLOGP) : 7.13
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : -2.1
Consensus Log Po/w : 2.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.88
Solubility : 0.00058 mg/ml ; 0.00000131 mol/l
Class : Moderately soluble
Log S (Ali) : -6.74
Solubility : 0.000081 mg/ml ; 0.000000183 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -1.89
Solubility : 5.68 mg/ml ; 0.0129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.32

Safety of [ 56602-33-6 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P261-P264-P271-P280-P302+P352-P304+P340+P312-P332+P313-P370+P378-P403+P233-P405-P501 UN#:1325
Hazard Statements:H228-H315-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 56602-33-6 ]

* 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 [ 56602-33-6 ]

[ 56602-33-6 ] Synthesis Path-Downstream   1~4

  • 1
  • (1S,2R)-1-(N-(t-butoxycarbonyl))-1,2-cyclopentanediamine [ No CAS ]
  • [ 17794-48-8 ]
  • [ 56602-33-6 ]
  • [ 7087-68-5 ]
  • [ 74-11-3 ]
  • [ 445478-99-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; trifluoroacetic acid; In hexane; dichloromethane; ethyl acetate; N,N-dimethyl-formamide; (27c) 4-Chlorobenzoic acid (258 mg) was dissolved in DMF (8 mL) prior to the addition of Hunig's base (1.0 mL). After cooling to 0 C., BOP Reagent (729 mg) was added. This was stirred for 15 min before (1S,2R)-1-(N-(t-butoxycarbonyl))-1,2-cyclopentanediamine, (27b), (300 mg) was added as a DMF solution (2 mL). The resulting mixture warmed to rt and was stirred overnight. EtOAc was added along with 1 N HCl solution. The EtOAc layer was washed with 1 N HCl, NaHCO3 solution, and brine. The EtOAc was dried (MgSO4), filtered, and concentrated. The resulting material was dissolved in CH2Cl2 (10 mL) and cooled to 0 C. TFA (1.2 mL) was added and the reaction was stirred for 2 h. This solution was concentrated prior to the addition of DMF (8 mL). After cooling to 0 C., Hunig's base (1 mL) and <strong>[17794-48-8][[3-(trifluoromethyl)benzoyl]amino]acetic acid</strong> (386 mg) were added. BOP Reagent (655 mg) was added next, and the mixture was stirred overnight. EtOAc was added along with 1 N HCl solution. The EtOAc layer was washed with 1 N HCl, NaHCO3 solution, and brine. The EtOAc was dried (MgSO4), filtered, and concentrated. This was stirred in 1:1 EtOAc/hexane and then filtered to give the title benzamide N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (310 mg) as a solid. MS found: (M+H)+=468.2.
  • 2
  • [ 117-78-2 ]
  • [ 56602-33-6 ]
  • [ 156-87-6 ]
  • [ 312731-66-1 ]
YieldReaction ConditionsOperation in experiment
57% In water; N,N-dimethyl-formamide; Example 3 Preparation of N-(3-hydroxypropyl)-2-anthraquinonecarboxamide (2) To a stirred suspension of <strong>[117-78-2]anthraquinone-2-carboxylic acid</strong> (Aldrich, 10.00 g, 39.64 mmol) in DMF (130 ml), was added (benzotriazol-1-yloxy)tris(dimethylamino)-phosphonium hexafluorophosphate (17.54 g, 39.66 mmol) and trethylamine (11.05 ml, 79.28 mmol). The resulting mixture (initially a clear green solution) was stirred at room temperature for 10 min. before dropwise addition of 3-amino-1-propanol (3.34 ml, 43.67 mmol). The reaction mixture (clear brown solution) was stirred at room temperature in the dark for 17 hours. The solution was poured in a thin stream into water (300 ml) containing some ice. The precipitated material was isolated by filtration and recrystallized from boiling 96percent ethanol (ca. 200 ml) and gave the title compound 2 as a bright yew solid (6.93 g, 57percent yield). 1H NMR (250 MHz, DMSO-d6) delta: 1.74 (2H, quintet, J=6.52 Hz, CH2), 3.25-3.44 (2H, m, CH2), 3.50 (2H, broad t, J=5.80 Hz, CH2), 4.53 (1H, broad s, OH), 7.76-8.00 (2H, m, Ar), 8.04-8.36 (4H, m, Ar), 8.56 (1H, d, J=1.55 Hz, Ar), 8.89 (1H, t, J=5.42 Hz, NH). 13C NMR (250 MHz, DMSO-d6) delta: 32.32, 36.96, 58.68, 125.50, 126.83, 126.85, 127.05, 132.79, 133.04, 133.08, 134.45, 134.66, 139.49, 164.62, 182.11.
  • 3
  • [ 248921-66-6 ]
  • [ 56602-33-6 ]
  • [ 86499-35-6 ]
  • [ 77-92-9 ]
  • [ 145486-02-8 ]
YieldReaction ConditionsOperation in experiment
480 mg (100%) With triethylamine; In dichloromethane; ethyl acetate; Step A: 2(R)-t-Butoxycarbonylamino-3-(t-butoxy)-N-[2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3(R)-yl]propanamide To a solution of 200 mg (1.13 mmol) of 3(R)-amino-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one (Example 1, Step B) in 8 mL of dry methylene chloride was added 0.206 mL (1.48 mmol) of triethylamine, 553 mg (1.25 mmol) of <strong>[248921-66-6]BOC-D-serine t-butyl ether</strong> followed by 602 mg (1.36 mmol) of benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate. The reaction mixture was stirred at room temperature for 2 hours then diluted with 100 mL of ethyl acetate, washed with 25 mL of 5% aqueous citric acid, 25 mL of saturated sodium bicarbonate and 25 mL of brine. The organic layer was dried over magnesium sulfate, filtered and the solvents removed under vacuum. The residue was purified by flash chromatography on silica gel, eluding with ethyl acetate/hexane (55:45) to afford 480 mg (100%) of the product as a white foam. 1 H NMR (200 MHz,CDCl3): 1.20 (s,9H), 1.47 (s,9H), 1.92 (m,1H), 2.55-3.02 (m,3H), 3.38 (t,8 Hz,1H), 3.78 (m,1H), 4.15 (m,1H), 4.52 (m,1H), 5.45 (s,1H), 7.00 (m,1H), 7.10-7.35 (m,3H), 7.68 (d,4 Hz,1H), 8.05 (s,1H). FAB-MS: calculated for C22 H33 N3 O5 419; found 420 (M+H,20%), 426 (M+Li,40%).
  • 4
  • [ 4139-61-1 ]
  • [ 56602-33-6 ]
  • C15H8BrN3O3 [ No CAS ]
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