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[ CAS No. 1071-73-4 ] {[proInfo.proName]}

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Chemical Structure| 1071-73-4
Chemical Structure| 1071-73-4
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Product Details of [ 1071-73-4 ]

CAS No. :1071-73-4 MDL No. :MFCD00002961
Formula : C5H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JSHPTIGHEWEXRW-UHFFFAOYSA-N
M.W : 102.13 Pubchem ID :14066
Synonyms :

Calculated chemistry of [ 1071-73-4 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.51
TPSA : 37.3 Ų

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) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : -0.45
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : 0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.01
Solubility : 104.0 mg/ml ; 1.02 mol/l
Class : Highly soluble
Log S (Ali) : 0.13
Solubility : 139.0 mg/ml ; 1.36 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.78
Solubility : 16.9 mg/ml ; 0.166 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1071-73-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1071-73-4 ]

* 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.

  • Upstream synthesis route of [ 1071-73-4 ]
  • Downstream synthetic route of [ 1071-73-4 ]

[ 1071-73-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 96-48-0 ]
  • [ 141-52-6 ]
  • [ 141-78-6 ]
  • [ 517-23-7 ]
  • [ 1071-73-4 ]
  • [ 999-10-0 ]
  • [ 25560-91-2 ]
  • [ 141-97-9 ]
  • [ 65652-24-6 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1988, vol. 22, # 12, p. 911 - 915[2] Khimiko-Farmatsevticheskii Zhurnal, 1988, vol. 22, # 12, p. 1465 - 1469
  • 2
  • [ 1071-73-4 ]
  • [ 16297-94-2 ]
YieldReaction ConditionsOperation in experiment
40.3%
Stage #1: With (hydroxylamino)sulfonic acid In methanol at -78℃;
Stage #2: With iodine; triethylamine In methanol for 2 h; Cooling with ice
5-Hydroxy-2-pentanone (10 g, 0.1 mol) was dissolved in 40 mL of liquid nitrogen and stirred for 3 h at -78 ° C.Hydroxylamine sulfonic acid (15 g, 0.13 mol) was dissolved in methanol and added to the reaction.After the reaction was completed overnight, the white precipitate was removed by filtration. To the ice-cooled reaction mixture, methanol and triethylamine were added.Slowly add iodine until the color of the reaction liquid iodine disappears.After 2 h of reaction, methanol was distilled off, the reaction was extracted with ether and dried over magnesium sulfate. Distillation gave Intermediate 1 (4.5 g, 40.3percent yield).
Reference: [1] Patent: CN107304221, 2017, A, . Location in patent: Paragraph 0093; 0094; 0095
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1990, # 5, p. 661 - 667
[3] Angewandte Chemie - International Edition, 2008, vol. 47, # 1, p. 90 - 93
  • 3
  • [ 1071-73-4 ]
  • [ 2270-59-9 ]
Reference: [1] Helvetica Chimica Acta, 1952, vol. 35, p. 2401,2405
[2] Zhurnal Obshchei Khimii, 1955, vol. 25, p. 2001,2004;engl.Ausg.S.1949,1951
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