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[ CAS No. 2511-09-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2511-09-3
Chemical Structure| 2511-09-3
Chemical Structure| 2511-09-3
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Product Details of [ 2511-09-3 ]

CAS No. :2511-09-3 MDL No. :MFCD11505905
Formula : C8H11O2P Boiling Point : -
Linear Structure Formula :- InChI Key :YJSXLGKPMXKZJR-UHFFFAOYSA-N
M.W : 170.15 Pubchem ID :6328020
Synonyms :

Calculated chemistry of [ 2511-09-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.83
TPSA : 49.77 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.96 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 1.8 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.195 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 2511-09-3 ]

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

Application In Synthesis of [ 2511-09-3 ]

* 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 [ 2511-09-3 ]

[ 2511-09-3 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 108-86-1 ]
  • [ 172487-18-2 ]
  • [ 1733-55-7 ]
YieldReaction ConditionsOperation in experiment
85% With palladium diacetate; triethylamine; In neat (no solvent); at 150℃; for 0.0833333h;Microwave irradiation; Green chemistry; General procedure: To0.21 ml (2.0 mmol) of bromobenzene was added 3.0 mmol of dialkyl phosphite[0.39 ml of diethyl phosphite (1a) or 0.59 ml of dibutyl phosphite (1b)], or2.0 mmol of ethyl phenylphosphinate (1c) (0.30 ml), or diphenylphosphineoxide (1d) (0.40 g), 0.31 ml (2.2 mmol) of Et3N and 0.022 g (0.10 mmol) [or0.014 g (0.06 mmol)] of Pd(OAc)2, and the resulting mixture was irradiated in aclosed vial in a CEM Discover (300 W) microwave reactor at the temperatureand for the time shown in Table 1. The mixture was passed through a thin (ca.1-1.5 cm) layer of silica gel using EtOAc. Volatile components were removed invacuo to give the products as oils (2a-c), or as crystals (2d). Mp for 2d: 156 C,mp14d: 156.6-157.4 C.
28% With [2,2]bipyridinyl; triethylamine; nickel dichloride; zinc; In N,N-dimethyl-formamide; at 50℃; for 24h;Inert atmosphere; General procedure: To an eggplant flask was added H-phosphinate 2a (86.5 mg,0.509 mmol), NiCl2 (7.7 mg, 0.0509 mmol), 2,2`-bipyridine (17.1 mg,0.109 mmol), triethylamine (142 mL, 1.02 mmol), zinc dust (43.2 mg, 0.610 mmol), iodobenzene 1a (68.0 mL, 0.610 mmol) and dry DMF (1.0 mL) under Ar. Then the mixture was stirred at 50 C for 24 h. After cooling to room temperature, the reaction mixture was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane/EtOAc 1:1) to give 3a (118 mg, 94%).
  • 3
  • [ 591-50-4 ]
  • [ 172487-18-2 ]
  • [ 1733-55-7 ]
YieldReaction ConditionsOperation in experiment
94% With [2,2]bipyridinyl; triethylamine; nickel dichloride; zinc; In N,N-dimethyl-formamide; at 50℃; for 24h;Inert atmosphere;Catalytic behavior; To an eggplant flask was added H-phosphinate 2a (86.5 mg,0.509 mmol), NiCl2 (7.7 mg, 0.0509 mmol), 2,2`-bipyridine (17.1 mg,0.109 mmol), triethylamine (142 mL, 1.02 mmol), zinc dust (43.2 mg, 0.610 mmol), iodobenzene 1a (68.0 mL, 0.610 mmol) and dry DMF (1.0 mL) under Ar. Then the mixture was stirred at 50 C for 24 h. After cooling to room temperature, the reaction mixture was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (hexane/EtOAc 1:1) to give 3a (118 mg, 94%).
  • 4
  • [ 2511-09-3 ]
  • [ 866612-48-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 51 percent / aluminum oxide; potassium fluoride / 48 h / 20 °C 2: 62 percent / triethylamine / CHCl3 / 24 h / 20 °C
  • 5
  • [ 2511-09-3 ]
  • [ 866612-47-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 54 percent / aluminum oxide; potassium fluoride / 48 h / 20 °C 2: 45 percent / triethylamine / CHCl3 / 24 h / 20 °C
  • 6
  • [ 400-54-4 ]
  • [ 172487-18-2 ]
  • [ 1334686-25-7 ]
YieldReaction ConditionsOperation in experiment
49% With triethyl borate In acetonitrile for 48h; Reflux; optical yield given as %de;
  • 7
  • [ 640-60-8 ]
  • [ 172487-18-2 ]
  • [ 1733-55-7 ]
  • 8
  • [ 2511-09-3 ]
  • [ 106-51-4 ]
  • [ 123228-69-3 ]
YieldReaction ConditionsOperation in experiment
84% With water In toluene at 80℃; for 12h; Inert atmosphere; Schlenk technique;
  • 9
  • [ 172487-18-2 ]
  • [ 66003-76-7 ]
  • [ 1733-55-7 ]
  • 11
  • [ 172487-18-2 ]
  • [ 603-33-8 ]
  • [ 1733-55-7 ]
  • 12
  • [ 172487-18-2 ]
  • [ 88284-48-4 ]
  • [ 1733-55-7 ]
YieldReaction ConditionsOperation in experiment
76% With caesium carbonate; cesium fluoride; In acetonitrile; at 100℃; for 12h;Sealed tube; General procedure: In a typical reaction, to an oven-dried 25 mL heavy walled sealtube fitted with Teflon plug valve was added CsF (0.60 mmol),Cs2CO3 (0.90 mmol), o-(trimethylsilyl)aryl triflate (0.30 mmol) anddialkyl phosphate (0.32 mmol). MeCN (3 mL) was added via a syringe. The tube was sealed with Teflon plug valve and then thereaction mixture was stirred at 100 C for 12 h. The reaction wasallowed to cool to room temperature. Then reaction mixture wasdiluted with 5 mL water. The aqueous layer was extracted withethyl acetate (35 mL). The combined organic layers were driedover Na2SO4, filtered and concentrated. The product was isolatedthrough preparative thin-layer chromatography.
  • 14
  • [ 10371-42-3 ]
  • [ 172487-18-2 ]
  • [ 1733-55-7 ]
  • 15
  • [ 2511-09-3 ]
  • [ 18437-73-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrahydrofuran / 2 h / -78 - 20 °C / Inert atmosphere 2: bis(triphenylphosphine)nickel(II) chloride; caesium carbonate; 1,10-Phenanthroline / methanol / 12 h / Inert atmosphere; Irradiation; Sealed tube
  • 16
  • [ 17763-67-6 ]
  • [ 172487-18-2 ]
  • [ 1733-55-7 ]
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