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[ CAS No. 110104-60-4 ] {[proInfo.proName]}

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Chemical Structure| 110104-60-4
Chemical Structure| 110104-60-4
Structure of 110104-60-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 110104-60-4 ]

CAS No. :110104-60-4 MDL No. :MFCD00071562
Formula : C6H9ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JNYMRXDQVPIONI-HWKANZROSA-N
M.W : 164.59 Pubchem ID :6364655
Synonyms :

Calculated chemistry of [ 110104-60-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.65
TPSA : 35.53 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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.06
Solubility : 14.5 mg/ml ; 0.0878 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 14.5 mg/ml ; 0.0881 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.19
Solubility : 10.7 mg/ml ; 0.0652 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 110104-60-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 110104-60-4 ]

* 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 [ 110104-60-4 ]
  • Downstream synthetic route of [ 110104-60-4 ]

[ 110104-60-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 110104-60-4 ]
  • [ 69778-83-2 ]
Reference: [1] Synthesis, 1992, # 4, p. 391 - 394
[2] Synthesis, 1992, # 4, p. 391 - 394
[3] Tetrahedron, 2008, vol. 64, # 51, p. 11697 - 11705
  • 2
  • [ 67-56-1 ]
  • [ 32807-28-6 ]
  • [ 110104-60-4 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 14, p. 2763 - 2775
[2] Tetrahedron Letters, 2005, vol. 46, # 3, p. 525 - 529
[3] Synthesis, 1992, # 4, p. 391 - 394
  • 3
  • [ 41295-64-1 ]
  • [ 110104-60-4 ]
YieldReaction ConditionsOperation in experiment
80 % With hydrogenchloride; sodium hydroxide; methanesulfonic acid; sodium chloride In thionyl chloride; dichloromethane; toluene EXAMPLE 1
4-chloro-3-methoxy-but-2E-enoic acid methyl ester
206.6 g (0.47 mol) of a 35 percent mixture of 4-chloroacetoacetyl chloride in methylene chloride was cooled to -10° C. Under nitrogen, 102.4 g (3.2 mol) of methanol was added in 30 minutes and then 83.3 g (0.7 mol) of thionyl chloride was added in 30 minutes (formation of dimethyl sulfite).
The temperature was raised to room temperature and the solution was stirred for 3 hours at 20° to 25° C.
The excess methanol and methylene chloride were then distilled off at reduced pressure.
The residue (raw 4-chloro-3,3-dimethoxybutanoic acid methyl ester) was mixed with 0.21 g of methanesulfonic acid and warmed to 125° to 130° C. at a pressure of 100 mbars.
Thus, the formed methanol and the excess dimethyl sulfite was distilled off.
The residue (raw 4-chloro-3-methoxy-but-2E-enoic acid methyl ester) was taken up in 110.2 g (120 ml) of toluene and the organic phase was washed with 69.8 g of aqueous 16 percent HCl for 30 minutes, with 32.1 g of an aqueous 10 percent sodium chloride solution for 10 minutes, with 134 g of aqueous 10 percent NaOH for 75 minutes and finally with 32.1 g of an aqueous 10 percent sodium chloride solution for 10 minutes.
The toluene was then evaporated off and the residue was distilled at a pressure of 20 mbars and a temperature of 95° to 97° C. 4-chloro-3-methoxybut-2E-enoic acid methyl ester was obtained in a yield of 61.7 g (80 percent) in a purity of 99.5 percent (GC).
Reference: [1] Patent: US4966989, 1990, A,
  • 4
  • [ 32807-28-6 ]
  • [ 6192-52-5 ]
  • [ 149-73-5 ]
  • [ 110104-60-4 ]
Reference: [1] Patent: US4906759, 1990, A,
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