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[ CAS No. 13831-31-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13831-31-7
Chemical Structure| 13831-31-7
Chemical Structure| 13831-31-7
Structure of 13831-31-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13831-31-7 ]

CAS No. :13831-31-7 MDL No. :MFCD00011535
Formula : C4H5ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HZDNNJABYXNPPV-UHFFFAOYSA-N
M.W : 136.53 Pubchem ID :26297
Synonyms :

Calculated chemistry of [ 13831-31-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.62
TPSA : 43.37 Ų

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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 0.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.92
Solubility : 16.3 mg/ml ; 0.119 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 9.06 mg/ml ; 0.0664 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.9
Solubility : 17.4 mg/ml ; 0.127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 13831-31-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13831-31-7 ]

* 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 [ 13831-31-7 ]
  • Downstream synthetic route of [ 13831-31-7 ]

[ 13831-31-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2439-85-2 ]
  • [ 13831-31-7 ]
  • [ 5493-24-3 ]
YieldReaction ConditionsOperation in experiment
90.8% With glycolic Acid; N-(tert-butoxy)-1H-pyrrole-2-carboxamide; toluene-4-sulfonic acid In 1,4-dioxane; acetonitrile at 80℃; for 10 h; At room temperature,100 mmol of the compound of formula (I)100 mmol of the compound of formula (II)16 mmol of catalyst (mixture of 8 mmol of ruthenium tetracarbonyl diboride and 8 mmol of triphenylphosphine copper (Cu (PPh3) Br)140 mmol of acetoxyacetyl chloride,30 mmol of acidic compound p-toluenesulfonic acid and 6 mmol of additive L were added to an appropriate organic solvent (volume ratio 2: 1Of a mixture of acetonitrile and 1,4-dioxane)Then heated to 80 ° C,And the reaction was stirred at that temperature for 10 hours;After the reaction,The reaction system was filtered,And with the alkali to adjust the pH value of the filtrate is neutral,Then vacuum distillation,The residue was passed through a silica gel column,In an equal volume of a mixture of chloroform and ethyl acetate,And again under reduced pressure distillation,To give a compound of the above formula (III) having a melting point of 109 to 110 ° C (wherein Ac is acetoxy, the same applies hereinafter) in a yield of 90.8percent.
Reference: [1] Patent: CN106432050, 2017, A, . Location in patent: Paragraph 0030; 0031; 0032; 0033; 0034; 0040; 0041; 0042-44
  • 2
  • [ 79-14-1 ]
  • [ 2439-85-2 ]
  • [ 13831-31-7 ]
  • [ 5493-24-3 ]
YieldReaction ConditionsOperation in experiment
80.6% With di(rhodium)tetracarbonyl dichloride; triphenylphosphine copper; toluene-4-sulfonic acid In 1,4-dioxane; acetonitrile at 100℃; for 8 h; At room temperature, 100 mmol of the compound of formula (I)150 mmol of the compound of formula (II)14 mmol of a catalyst (a mixture of 7 mmol of ruthenium tetracarbonyl diboride and 7 mmol of triphenylphosphine copper (Cu (PPh3) Br)160 mmol of acetoxyacetyl chloride and 25 mmol of acidic compound p-toluenesulfonic acid were added to an appropriate organic solvent (a mixture of acetonitrile and 1,4-dioxane in a volume ratio of 2: 1) and then heated to 100 ° C The reaction was stirred at this temperature for 8 hours;After completion of the reaction, the reaction system was filtered and the pH of the filtrate was adjusted to pH with a base, and then distilled under reduced pressure The silica gel column was eluted with an equal volume of a mixture of chloroform and ethyl acetate and distilled again under reduced pressure to give The compound of the above formula (III) having a melting point of 109 to 110 ° C has a yield of 80.6percent.
Reference: [1] Patent: CN106432049, 2017, A, . Location in patent: Paragraph 0048; 0049; 0050; 0051; 0052
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