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[ CAS No. 2345-51-9 ] {[proInfo.proName]}

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Chemical Structure| 2345-51-9
Chemical Structure| 2345-51-9
Structure of 2345-51-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2345-51-9 ]

CAS No. :2345-51-9 MDL No. :MFCD02258494
Formula : C4H4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KKAHGSQLSTUDAV-UHFFFAOYSA-N
M.W : 84.07 Pubchem ID :137547
Synonyms :

Calculated chemistry of [ 2345-51-9 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 21.28
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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 0.0
Log Po/w (WLOGP) : 0.17
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : 0.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.3
Solubility : 42.6 mg/ml ; 0.507 mol/l
Class : Very soluble
Log S (Ali) : -0.33
Solubility : 38.9 mg/ml ; 0.463 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.37
Solubility : 197.0 mg/ml ; 2.34 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 2345-51-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2345-51-9 ]

* 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 [ 2345-51-9 ]
  • Downstream synthetic route of [ 2345-51-9 ]

[ 2345-51-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 67-56-1 ]
  • [ 2345-51-9 ]
  • [ 32804-66-3 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 25, p. 5017 - 5020
[2] Journal of Medicinal Chemistry, 1987, vol. 30, # 1, p. 193 - 197
  • 2
  • [ 186581-53-3 ]
  • [ 2345-51-9 ]
  • [ 32804-66-3 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1952, vol. 6, p. 893,898
[2] Annales de Chimie (Cachan, France), 1956, vol. <13>1, p. 161,184,186
[3] Synthetic Communications, 1995, vol. 25, # 13, p. 2019 - 2027
  • 3
  • [ 124-38-9 ]
  • [ 106-96-7 ]
  • [ 2345-51-9 ]
YieldReaction ConditionsOperation in experiment
98.3% With magnesium In tetrahydrofuran at 20 - 60℃; for 3 h; Inert atmosphere After adding dropwise, 120 g of bromopropyne was added dropwise under the protection of nitrogen in a 1000-ml three-necked flask with 24 g of magnesium turnings and 300 ml of tetrahydrofuran as a solvent, and the reaction was carried out at room temperature for 60 minutes. The excess carbon dioxide was heated to 60 And the reaction mixture was poured into a saturated aqueous ammonium chloride solution cooled to 200 mg, extracted, separated and separated. The organic layer was dried over anhydrous sodium sulfate, filtered, and concentrated. The organic layer was dried over anhydrous sodium sulfate The crude product of 3-butynoic acid was recrystallized from 50 ml of methyl t-butyl ether and filtered to obtain crystals. The crystals were dried to give 70 g of 3-butynoic acid as a pure product, Was 98.3percent.
Reference: [1] Patent: CN105481683, 2016, A, . Location in patent: Paragraph 0021; 0022
[2] Angewandte Chemie - International Edition, 2013, vol. 52, # 35, p. 9266 - 9270[3] Angew. Chem., 2013, vol. 125, # 35, p. 9436 - 9440
[4] Chemistry - A European Journal, 2015, vol. 21, # 14, p. 5561 - 5583
[5] Journal of the American Chemical Society, 2015, vol. 137, # 10, p. 3482 - 3485
[6] Synthetic Communications, 1995, vol. 25, # 13, p. 2019 - 2027
  • 4
  • [ 927-74-2 ]
  • [ 2345-51-9 ]
YieldReaction ConditionsOperation in experiment
76% With sodium periodate; sodium dichromate; nitric acid In waterCooling with ice Preparation 1: Synthesis of 3-butynoic acidOH03-butynoic acid was prepared from the oxidation of 3-butyn-1-oI and following the reported procedure (Schmieder-van de Vondervoort, L. et a., P. L. SynIett2002, 2002, 0243). Water (45 mL) was added to a 150 mL single neck RBF fitted with a magnetic. stirrer bar. 65percent HNO3 (0.17 mL, 5 molpercent, 2.5 mmol), Na2Cr2O7 (0.15 g, I molpercent, 0.5 mmol) and NaIO4 (23.53 g, 2.2 eq., 110 mmol) were subsequently added to the RBF and the mixture was stirredvigorously on an ice bath for 15 mm. 3.78 mL of 3-butyn-1-ol (1 eq., 50 mmol) dissolved in45 mL of chilled water was added to this mixture slowly and the reaction mixture was left for18 — 24 hrs (ice bath was not removed to let the ice melt and temperature of reaction mixturerise slowly to rt). After this time, the product was extracted in diethyl ether (80 mL X 6). All ofthe fractions were combined and dried over anhydrous magnesium sulphate. The solventwas removed usinga rotary evaporator to give an orange/yellowish viscous liquid.Subsequent addition of dichloromethane and removal of solvent on a rotary evaporator (under vacuum) 4-5 times gave 3.20 g of an off white/yellowish solid (38 mmol, yield 76percent).1H NMR (400 MHz, CDCI3) 6 3.38 (d, 2H, J 2.7 Hz), 2,25 (t, IH, J = 2.7 Hz); 13C NMR(400 MHz, CDCI3) 6 173.8, 74.8, 72.4, 25.6
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 29, p. 7491 - 7494[2] Angew. Chem., 2014, vol. 126, # 29, p. 7621 - 7624,4
[3] Patent: WO2015/160307, 2015, A1, . Location in patent: Page/Page column 23; 24
[4] Synlett, 2002, # 2, p. 243 - 246
[5] Angewandte Chemie - International Edition, 2018, [6] Angew. Chem., 2018, vol. 130, # 45, p. 15033 - 15037,5
[7] Journal of Organic Chemistry, 1980, vol. 45, # 25, p. 5017 - 5020
[8] Chemistry - A European Journal, 2014, vol. 20, # 46, p. 15131 - 15143
[9] Organic Letters, 2014, vol. 16, # 20, p. 5394 - 5397
[10] Tetrahedron Letters, 1997, vol. 38, # 29, p. 5073 - 5076
[11] Journal of Organic Chemistry, 1999, vol. 64, # 14, p. 5053 - 5061
[12] European Journal of Organic Chemistry, 2013, # 14, p. 2906 - 2913
[13] Journal of the Chemical Society, 1949, p. 606
[14] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1974, p. 1981 - 1987
[15] Journal of the Chemical Society [Section] C: Organic, 1966, p. 135 - 139
[16] Journal of Medicinal Chemistry, 1987, vol. 30, # 1, p. 193 - 197
[17] Journal of Chemical Research, Miniprint, 1995, # 11, p. 2642 - 2657
[18] Journal of the American Chemical Society, 2007, vol. 129, # 18, p. 5843 - 5845
[19] Journal of the American Chemical Society, 2010, vol. 132, # 11, p. 3640 - 3641
[20] Patent: WO2015/100277, 2015, A9, . Location in patent: Paragraph 00209
[21] Synlett, 2017, vol. 28, # 8, p. 944 - 950
  • 5
  • [ 10024-18-7 ]
  • [ 124-38-9 ]
  • [ 5732-10-5 ]
  • [ 2345-51-9 ]
Reference: [1] Synthesis, 1981, # 11, p. 875 - 878
  • 6
  • [ 463-49-0 ]
  • [ 124-38-9 ]
  • [ 5732-10-5 ]
  • [ 2345-51-9 ]
Reference: [1] Synthesis, 1981, # 11, p. 875 - 878
  • 7
  • [ 2936-44-9 ]
  • [ 124-38-9 ]
  • [ 5732-10-5 ]
  • [ 2345-51-9 ]
Reference: [1] Synthesis, 1981, # 11, p. 875 - 878
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