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[ CAS No. 18305-60-7 ] {[proInfo.proName]}

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Chemical Structure| 18305-60-7
Chemical Structure| 18305-60-7
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Product Details of [ 18305-60-7 ]

CAS No. :18305-60-7 MDL No. :MFCD23381095
Formula : C12H20O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MSVGHYYKWDQHFV-FPLPWBNLSA-N
M.W : 228.29 Pubchem ID :5365124
Synonyms :

Calculated chemistry of [ 18305-60-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.97
TPSA : 52.6 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.34 mg/ml ; 0.00585 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.276 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 3.81 mg/ml ; 0.0167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.66

Safety of [ 18305-60-7 ]

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 [ 18305-60-7 ]

* 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 [ 18305-60-7 ]
  • Downstream synthetic route of [ 18305-60-7 ]

[ 18305-60-7 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 108-31-6 ]
  • [ 115-11-7 ]
  • [ 18305-60-7 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With toluene-4-sulfonic acid In di-isopropyl ether; water; toluene at 30℃; for 2 h;
Stage #2: at 30℃; for 4 h;
To a 200 mL four-necked flask were placed maleic anhydride (13.7 g, 140 mmol), toluene (10 mL), diisopropyl ether (30 mL), water (2.78 mL), p-toluenesulfonic acid monohydrate After stirring at 30 ° C. for 2 hours, while maintaining the reaction suspension at 30 ° C., isobutene was bubbled under normal pressure for 4 hours. An excess amount of isobutene was discharged out of the flask through a paraffin bubbler. The reaction mixture was washed with a saturated aqueous solution of sodium bicarbonate (3 × 50 mL) and saturated brine (50 mL), dried over magnesium sulfate and the solvent was distilled off under reduced pressure to give maleic acid Di (tert-butyl) ester (23.4 g, 102.5 mmol, yield 73percent).
Reference: [1] Patent: JP5754133, 2015, B2, . Location in patent: Paragraph 0075
  • 2
  • [ 35059-50-8 ]
  • [ 18305-60-7 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 12, p. 3470 - 3479
[2] Chemical Communications, 2005, # 39, p. 4902 - 4904
  • 3
  • [ 292638-84-7 ]
  • [ 35059-50-8 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
  • [ 5279-78-7 ]
  • [ 5279-78-7 ]
Reference: [1] Synlett, 1999, # 11, p. 1826 - 1828
[2] Synlett, 1999, # 11, p. 1826 - 1828
[3] Chemistry Letters, 2010, vol. 39, # 7, p. 702 - 703
  • 4
  • [ 623-73-4 ]
  • [ 35059-50-8 ]
  • [ 18305-60-7 ]
  • [ 141-05-9 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 12, p. 3470 - 3479
  • 5
  • [ 592-41-6 ]
  • [ 35059-50-8 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
  • [ 100207-44-1 ]
Reference: [1] Chemistry Letters, 2010, vol. 39, # 7, p. 702 - 703
  • 6
  • [ 35059-50-8 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
Reference: [1] Chemistry Letters, 1994, # 6, p. 1111 - 1114
  • 7
  • [ 66086-33-7 ]
  • [ 18305-60-7 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 40, p. 3834 - 3837
  • 8
  • [ 292638-84-7 ]
  • [ 35059-50-8 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
  • [ 105367-35-9 ]
Reference: [1] Synlett, 1999, # 11, p. 1793 - 1795
  • 9
  • [ 35059-50-8 ]
  • [ 95-13-6 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
Reference: [1] Synlett, 1999, # 11, p. 1826 - 1828
  • 10
  • [ 66086-33-7 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 40, p. 3834 - 3837
  • 11
  • [ 35059-50-8 ]
  • [ 95-13-6 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
Reference: [1] Synlett, 1999, # 11, p. 1826 - 1828
  • 12
  • [ 35059-50-8 ]
  • [ 98-83-9 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
Reference: [1] Synlett, 1999, # 11, p. 1826 - 1828
  • 13
  • [ 292638-84-7 ]
  • [ 35059-50-8 ]
  • [ 18305-60-7 ]
  • [ 5279-78-7 ]
  • [ 105367-35-9 ]
  • [ 5279-78-7 ]
Reference: [1] Helvetica Chimica Acta, 1988, vol. 71, p. 1553 - 1565
  • 14
  • [ 22136-61-4 ]
  • [ 35059-50-8 ]
  • [ 10099-70-4 ]
  • [ 18305-60-7 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 12, p. 3470 - 3479
  • 15
  • [ 63254-54-6 ]
  • [ 35059-50-8 ]
  • [ 18305-60-7 ]
  • [ 621-13-6 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 12, p. 3470 - 3479
  • 16
  • [ 35059-50-8 ]
  • [ 167693-38-1 ]
  • [ 18305-60-7 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 12, p. 3470 - 3479
  • 17
  • [ 49653-47-6 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 1, p. 329 - 333
[2] Journal of Organic Chemistry, 1990, vol. 55, # 1, p. 329 - 333
  • 18
  • [ 110-87-2 ]
  • [ 35059-50-8 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
Reference: [1] Synlett, 1999, # 11, p. 1826 - 1828
[2] Synlett, 1999, # 11, p. 1826 - 1828
[3] Synlett, 1999, # 11, p. 1826 - 1828
  • 19
  • [ 591-49-1 ]
  • [ 35059-50-8 ]
  • [ 7633-38-7 ]
  • [ 18305-60-7 ]
Reference: [1] Synlett, 1999, # 11, p. 1826 - 1828
[2] Synlett, 1999, # 11, p. 1826 - 1828
[3] Synlett, 1999, # 11, p. 1826 - 1828
  • 20
  • [ 67-56-1 ]
  • [ 110-16-7 ]
  • [ 115-11-7 ]
  • [ 18305-60-7 ]
Reference: [1] Journal of Organic Chemistry, 1975, vol. 40, # 16, p. 2391 - 2394
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