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[ CAS No. 17347-61-4 ] {[proInfo.proName]}

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Chemical Structure| 17347-61-4
Chemical Structure| 17347-61-4
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Product Details of [ 17347-61-4 ]

CAS No. :17347-61-4 MDL No. :MFCD00022608
Formula : C6H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ACJPFLIEHGFXGP-UHFFFAOYSA-N
M.W : 128.13 Pubchem ID :87067
Synonyms :

Calculated chemistry of [ 17347-61-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.07
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 15.0 mg/ml ; 0.117 mol/l
Class : Very soluble
Log S (Ali) : -0.95
Solubility : 14.4 mg/ml ; 0.112 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.23
Solubility : 7.53 mg/ml ; 0.0587 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 17347-61-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17347-61-4 ]

* 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 [ 17347-61-4 ]
  • Downstream synthetic route of [ 17347-61-4 ]

[ 17347-61-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 558-30-5 ]
  • [ 201230-82-2 ]
  • [ 17347-61-4 ]
YieldReaction ConditionsOperation in experiment
58% With [(5,10,15,20-tetramesitylporphyrin)Al(THF)2][Co(CO)4] In neat (no solvent) at 70 - 100℃; for 1.5 h; This example describes experiments in which isobutylene oxide or α-butylene oxide were reacted with carbon monoxide in neat epoxide or toluene in the presence of two different catalysts. Table 5 reports the catalyst loading (expressed as molar ratio of epoxide to catalyst) and anhydride yield for each catalyst/solvent combination.
Reference: [1] Patent: US8481756, 2013, B1, . Location in patent: Page/Page column 35
  • 2
  • [ 597-43-3 ]
  • [ 17347-61-4 ]
YieldReaction ConditionsOperation in experiment
93% With acetic anhydride In toluene at 130℃; for 3 h; Example 1; [0081] A suspension of 219 g (1.5 mol) of 2,2-dimethylsuccinic acid in 220 mL of toluene is heated to 1300C (oil bath) and 168.4 g (1.65 mol5 1.10 eq.) of acetic anhydride is added drop-wise over 1.5 h. During the addition the suspension becomes a solution. After all the anhydride is added, the solution is stirred for further 1.5 h at 1300C in oil bath. Toluene is removed by distillation. Addition of 250 mL of toluene and repeated distillation will remove residual acetic acid and acetic anhydride. Yield: 178 g (93 percent) slightly yellowish oil which crystallizes upon standing. Purity by NMR: 97 percent, traces of toluene, acetic acid, acetic anhydride
Reference: [1] Patent: WO2007/78848, 2007, A2, . Location in patent: Page/Page column 19
[2] Helvetica Chimica Acta, 1993, vol. 76, # 1, p. 353 - 371
[3] Justus Liebigs Annalen der Chemie, 1887, vol. 242, p. 201
[4] Justus Liebigs Annalen der Chemie, 1887, vol. 242, p. 139
[5] Chemische Berichte, 1882, vol. 15, p. 582
[6] Annales de Chimie (Cachan, France), 1923, vol. <9> 19, p. 331
[7] Journal of the Chemical Society, 1926, p. 2321
[8] Chemische Berichte, 1882, vol. 15, p. 582
[9] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 247 - 254
[10] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 1, p. 107 - 113
[11] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 2, p. 678 - 685
[12] Patent: WO2006/105356, 2006, A2, . Location in patent: Page/Page column 26-27
[13] Patent: WO2006/105356, 2006, A2, . Location in patent: Page/Page column 27
[14] Chemistry of Natural Compounds, 2014, vol. 49, # 6, p. 1050 - 1058[15] Khim. Prir. Soedin., 2013, vol. 6, p. 901 - 908,8
  • 3
  • [ 108483-64-3 ]
  • [ 17347-61-4 ]
Reference: [1] Journal of the American Chemical Society, 1960, vol. 82, p. 5858 - 5865
  • 4
  • [ 151-50-8 ]
  • [ 105-56-6 ]
  • [ 67-64-1 ]
  • [ 17347-61-4 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 16, p. 2981 - 2988
  • 5
  • [ 67-56-1 ]
  • [ 17347-61-4 ]
  • [ 54043-71-9 ]
Reference: [1] Patent: WO2014/153667, 2014, A1, . Location in patent: Page/Page column 59; 103
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