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[ CAS No. 2919-23-5 ] {[proInfo.proName]}

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Chemical Structure| 2919-23-5
Chemical Structure| 2919-23-5
Structure of 2919-23-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2919-23-5 ]

CAS No. :2919-23-5 MDL No. :MFCD00001318
Formula : C4H8O Boiling Point : -
Linear Structure Formula :(CH2)3CHOH InChI Key :KTHXBEHDVMTNOH-UHFFFAOYSA-N
M.W : 72.11 Pubchem ID :76218
Synonyms :

Calculated chemistry of [ 2919-23-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 20.39
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.57
Solubility : 19.4 mg/ml ; 0.269 mol/l
Class : Very soluble
Log S (Ali) : -0.44
Solubility : 26.0 mg/ml ; 0.361 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.04
Solubility : 65.2 mg/ml ; 0.904 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 2919-23-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210 UN#:1987
Hazard Statements:H225 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2919-23-5 ]

* 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 [ 2919-23-5 ]

[ 2919-23-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 2919-23-5 ]
  • [ 123843-66-3 ]
  • 4-Cyano-3-fluoro-5-cyclobutyloxyanisole [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% (a) 4-Cyano-3-fluoro-5-cyclobutyloxyanisole The subtitle compound was prepared from 4-cyano-3,5-difluoroanisole and cyclobutanol following the procedure described in Example 14(a). The crude product was purified on silica gel eluding with dichloromethane:hexane (60:40 v/v) to give the subtitle compound as a white solid (92%). Rf 0.26 (dichloromethane:hexane 1:2, v/v). MS m/z 239 (MNH4)+.
  • 2
  • [ 2919-23-5 ]
  • [ 405939-39-1 ]
  • C12H17BrN2O2S [ No CAS ]
  • 3
  • [ 2919-23-5 ]
  • [ 112108-73-3 ]
  • [ 1445894-86-9 ]
  • 4
  • [ 2919-23-5 ]
  • [ 454-16-0 ]
  • 1-cyclobutoxy-2-methoxy-4-nitrobenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In acetonitrile; mineral oil; at 35℃;Inert atmosphere; Example 42 Preparation of l-cyclobutoxy-2-methoxy-4-nitrobenzene [0287] In a 50 mL round bottom flask, cyclobutanol (0.42 g, 5.84 mmoles), sodium hydride (60percent) (0.47 g, 11.69 mmoles), l-fluoro-2-methoxy-4-nitrobenzene (1.00 g, 5.84 mmoles) was combined in acetonitrile (9 mL) and stirred under nitrogen overnight at 35°C. The mixture was quenched with water (30 mL) and extracted with ethyl acetate (30 mL x 3), dried over anhydrous sodium carbonate, filtered and the filtrate was concentrated. The residue was purified on a 40 g silica column and eluted off using a gradient of 0-40percent ethyl acetate / hexane. The desired fractions were concentrated to dryness under reduced pressure to provide title compound.
  • 5
  • [ 2106-50-5 ]
  • [ 2919-23-5 ]
  • 2-chloro-4-cyclobutoxy-1-nitrobenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a stirred solution of Nal-I (3.42 g, 85 mmol) in DMF (50 mL) was added dropwise cyclohutanol (6.16 g, 85 mrnoi), and the solution was stirred at 20 C for about 5 minutes. Then <strong>[2106-50-5]2-chloro-4-fluoro-1-nitrobenzene</strong> (10.OOg, 57.0mmoi) was added to the reaction, and the reaction was stirred for 18 h at room temperature.Saturated NH1C1 aqueous solution (100 inL) and EtOAc (100 mL) were added to the reaction.The organic layer was separated and washed with saturated NH4CI aqueous solution (100mLx4), dried over sodium sulfate and concentrated to give the title compound.
  • 6
  • [ 104711-65-1 ]
  • [ 2919-23-5 ]
  • C11H12N2O [ No CAS ]
  • 7
  • [ 7651-82-3 ]
  • [ 2919-23-5 ]
  • 6-cyclobutoxyisoquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 21h;Inert atmosphere; [CAS Reg. No. 1822782-90-0] DIAD (1.22 mL, 6.20 mmol) was added to a mixture of <strong>[7651-82-3]isoquinolin-6-ol</strong> (600 mg, 4.13 mmol), cyclobutanol (0.324 mL, 4.13 mmol) and PPh3 (1.63 g, 6.20 mmol) in anhyd THF (5 mL) at r.t. for 16 h. Additional PPh3 (1.63 g, 6.20 mmol) and DIAD (1.22 mL, 6.20 mmol) were added and the suspension was stirred at r.t. for a further 5 h. The mixture was loaded onto an SCX column; the column was first eluted with MeOH to remove by-products, then with 7 N ammonia in MeOH. Fractions containing the desired product were evaporated onto silica gel. The crude product was purified by flash silica gel chromatography (eluent: gradient 0 to 10percent MeOH in CH2Cl2). Fractions containing the desired product were combined and evaporated to dryness to afford the title compound 29 (800 mg, 97percent) as a yellow oil. MS (ES+): m/z = 200 [M + H]+.
  • 8
  • [ 221044-05-9 ]
  • [ 201230-82-2 ]
  • [ 2919-23-5 ]
  • C17H15N3O2 [ No CAS ]
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