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[ CAS No. 762-42-5 ] {[proInfo.proName]}

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Chemical Structure| 762-42-5
Chemical Structure| 762-42-5
Structure of 762-42-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 762-42-5 ]

CAS No. :762-42-5 MDL No. :MFCD00008456
Formula : C6H6O4 Boiling Point : -
Linear Structure Formula :CH3OC(O)CCCOOCH3 InChI Key :VHILMKFSCRWWIJ-UHFFFAOYSA-N
M.W : 142.11 Pubchem ID :12980
Synonyms :
Chemical Name :Dimethyl but-2-ynedioate

Calculated chemistry of [ 762-42-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.69
TPSA : 52.6 ?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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : -0.58
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 0.05
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 11.5 mg/ml ; 0.0807 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 4.64 mg/ml ; 0.0327 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.09
Solubility : 115.0 mg/ml ; 0.811 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 762-42-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501 UN#:3265
Hazard Statements:H227-H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 762-42-5 ]

* 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.

  • Upstream synthesis route of [ 762-42-5 ]
  • Downstream synthetic route of [ 762-42-5 ]

[ 762-42-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 762-42-5 ]
  • [ 164254-26-6 ]
  • [ 73406-50-5 ]
  • [ 164254-30-2 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 18, p. 5347 - 5357
  • 2
  • [ 118493-85-9 ]
  • [ 762-42-5 ]
  • [ 878158-18-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 23, p. 6646 - 6649
  • 3
  • [ 518047-98-8 ]
  • [ 762-42-5 ]
  • [ 519032-08-7 ]
YieldReaction ConditionsOperation in experiment
58%
Stage #1: at 20℃; for 2 h;
Stage #2: With xylene In methanol at 90 - 120℃; for 16 h; Inert atmosphere
Benzyl 2-amino-2-(hydroxyimino)-1,1-dimethylethylcarbamate (2.0 g, 8.0 mmol) was dissolved in 30 mL MeOH, dimethyl acetylenedicarboxylate (DMAD, 1.1 mL, 9.0 mmol) was added slowly. The mixture was stirred for 2 h at room temperature, and then concentrated under reduced pressure to give a white oil. The mixture of the oil and 80 mL xylene was stirred at 90 °C for 2 h and 120 °C for 2 h, then refluxed for 12 h under nitrogen, concentrated to yield the crude product. The crude product was recrystallized with 2 mL MeOH and 10 mL tert-butyl methyl ether to afford 5 as a yellow solid (1.7 g, 58 percent): 1H-NMR (DMSO-d6) δ: 7.35 (m, 5H), 5.00 (s, 2H), 3.83 (s, 3H), 1.48 (s, 6H); ESI-MS m/z 360 (M), 384 (M+Na) +.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 23, p. 7114 - 7118
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