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[ CAS No. 764-48-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 764-48-7
Chemical Structure| 764-48-7
Structure of 764-48-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 764-48-7 ]

CAS No. :764-48-7 MDL No. :MFCD00192151
Formula : C4H8O2 Boiling Point : -
Linear Structure Formula :CH2CHOCH2CH2OH InChI Key :VUIWJRYTWUGOOF-UHFFFAOYSA-N
M.W : 88.11 Pubchem ID :12995
Synonyms :

Calculated chemistry of [ 764-48-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.11
TPSA : 29.46 ?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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.14
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.28
Solubility : 46.6 mg/ml ; 0.529 mol/l
Class : Very soluble
Log S (Ali) : -0.32
Solubility : 42.6 mg/ml ; 0.484 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.2
Solubility : 55.7 mg/ml ; 0.632 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 764-48-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:3271
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 764-48-7 ]

* 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 [ 764-48-7 ]

[ 764-48-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 524-38-9 ]
  • [ 764-48-7 ]
  • [ 391212-30-9 ]
YieldReaction ConditionsOperation in experiment
61.4% With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 0 - 20℃;Inert atmosphere; Intermediate 2; O-(2-(vinyloxy)ethyl)hydroxylamine; Step A: 2-(2-(vinyloxy)ethoxy)isoindoline-1,3-dione To a solution of 2-(vinyloxy)ethanol (20.4 mL, 227 mmol), triphenylphosphine (59.5 g, 227 mmol), and N-hydroxyphthalimide (37.0 g, 227 mmol) in THF (450 mL) was added DEAD (35.9 mL, 227 mmol) at 0 C. under a N2 atmosphere. After stirring for 16 h at room temperature, the reaction mixture was concentrated in vacuo. The residue was filtered, washed with chloroform and the filtrate was concentrated in vacuo. The residue was purified by column chromatography on SiO2 (Hex: EtOAc=2:1) to give 2-(2-(vinyloxy)ethoxy)isoindoline-1,3-dione (32.5 g, 61.4%) as a yellow solid. 1H NMR (CDCl3, Varian 400 MHz) δ 4.04-4.08 (3H, m), 4.19 (1H, dd, J=14.4, 2.2 Hz), 4.45-4.48 (2H, m), 6.47 (1H, dd, J=14.0, 6.8 Hz), 7.53-7.78 (2H, m), 7.80-7.87 (2 m, m).
  • 2
  • [ 216393-67-8 ]
  • [ 764-48-7 ]
  • 1-(2-amino-5-chloro-3-fluorophenyl)ethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,3-bis-(diphenylphosphino)propane; palladium diacetate; potassium carbonate; In water; toluene; at 90℃; for 24h; A mixture of Int-172-27 (5 g , 18.4 mmol), 23 (9.9 mL, 110.5 mmol), K2CO3 (3.05 g, 22.1 mmol), DPPP (366 mg, 0.92 mmol) and Pd(OAc)2 (41 mg, 0.18 mmol) in 60 mL H2O/toluene (9:1) was heated at 90oC for 24h. After the mixture was cooled to room temperature, concentrated HCl (14 mL) was slowly added and the mixture was stirred at room temperature for 1h. The product was extracted with EtOAc (3X). The organic phase was dried over anhydrous Na2SO4 and concentrated under reduced pressure. The product was purified by column chromatography using hexanes/EtOAc (0 to 20% EtOAc in hexanes) and obtained as a pale brown solid (1.3 g) in 37% yield. LCMS: (M+1) m/z = 188.
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