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[ CAS No. 18066-68-7 ] {[proInfo.proName]}

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Chemical Structure| 18066-68-7
Chemical Structure| 18066-68-7
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Product Details of [ 18066-68-7 ]

CAS No. :18066-68-7 MDL No. :MFCD00017272
Formula : C12H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :WZKCZNJTDZCNMH-UHFFFAOYSA-N
M.W :224.25 Pubchem ID :87441
Synonyms :

Calculated chemistry of [ 18066-68-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.1
TPSA : 44.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.58 mg/ml ; 0.00706 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.4 mg/ml ; 0.00626 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0638 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 18066-68-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18066-68-7 ]

* 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.

  • Upstream synthesis route of [ 18066-68-7 ]
  • Downstream synthetic route of [ 18066-68-7 ]

[ 18066-68-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 64-17-5 ]
  • [ 18066-68-7 ]
  • [ 7417-21-2 ]
Reference: [1] Journal of the Chemical Society, 1933, p. 1463,1464
[2] Justus Liebigs Annalen der Chemie, 1949, vol. 563, p. 86,89
  • 2
  • [ 18066-68-7 ]
  • [ 7417-21-2 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 4252,4254
[2] Journal of the Chemical Society, 1959, p. 2157,2163
  • 3
  • [ 93-40-3 ]
  • [ 64-17-5 ]
  • [ 18066-68-7 ]
YieldReaction ConditionsOperation in experiment
90% at 120℃; for 0.333333 h; Microwave irradiation General procedure: In a typical reaction, AMA 2:3 (332 g, 0.6 mol), the corresponding carboxylicacid (1 mol), and alcohol (1.5–2 mol) were mixed in the provided reaction glass tubeequipped with a screw cap and magnetic agitation until a wet mixture was achieved.The reaction mixture was irradiated with microwaves (Anton Parr Monowave 300reactor) at 80 C for 8 min or 120 C for 20 min. On cooling, the mixture was diluted with dichloromethane (41 mL), filtered under gravity, and washed with dichloromethane;then the filtrate was washed with Na2CO3 (ss) and water. The organic layerwas dried over Na2SO4, filtered, and concentrated under reduced pressure to give theester.
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 4, p. 1586 - 1605
[2] Journal of Organic Chemistry, 2003, vol. 68, # 3, p. 1165 - 1167
[3] Synthetic Communications, 2014, vol. 44, # 16, p. 2386 - 2392
[4] Journal of Organic Chemistry, 2010, vol. 75, # 19, p. 6549 - 6562
[5] Tetrahedron, 1997, vol. 53, # 30, p. 10555 - 10564
[6] Journal of the Chemical Society, 1933, p. 1463,1464
[7] Journal of Fluorine Chemistry, 1990, vol. 49, # 1, p. 115 - 126
[8] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, # 9, p. 1732 - 1738[9] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 9, p. 1954 - 1961
[10] Tetrahedron Letters, 1996, vol. 37, # 8, p. 1233 - 1236
  • 4
  • [ 470662-16-9 ]
  • [ 18066-68-7 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 24, p. 4309 - 4311
[2] Journal of Organic Chemistry, 2004, vol. 69, # 13, p. 4464 - 4470
  • 5
  • [ 64-17-5 ]
  • [ 10313-60-7 ]
  • [ 18066-68-7 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 6, p. 2571 - 2574
[2] Journal of Organic Chemistry, 1989, vol. 54, p. 51
  • 6
  • [ 35323-09-2 ]
  • [ 18066-68-7 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 13, p. 4464 - 4470
  • 7
  • [ 93-40-3 ]
  • [ 18066-68-7 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, p. 51
  • 8
  • [ 120-14-9 ]
  • [ 18066-68-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1979, vol. 52, p. 2013 - 2022
  • 9
  • [ 64-17-5 ]
  • [ 35453-08-8 ]
  • [ 18066-68-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1979, vol. 52, p. 2013 - 2022
  • 10
  • [ 40233-98-5 ]
  • [ 18066-68-7 ]
Reference: [1] Chemische Berichte, 1943, vol. 76, p. 308,314
  • 11
  • [ 81316-62-3 ]
  • [ 18066-68-7 ]
Reference: [1] Journal of the Chemical Society, 1959, p. 2157,2163
  • 12
  • [ 91-16-7 ]
  • [ 34006-60-5 ]
  • [ 18066-68-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1950, p. 1075,1078
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