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[ CAS No. 923-42-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 923-42-2
Chemical Structure| 923-42-2
Structure of 923-42-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 923-42-2 ]

CAS No. :923-42-2 MDL No. :MFCD00152304
Formula : C7H10O6 Boiling Point : -
Linear Structure Formula :- InChI Key :LOGBRYZYTBQBTB-UHFFFAOYSA-N
M.W : 190.15 Pubchem ID :222467
Synonyms :

Calculated chemistry of [ 923-42-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 41.08
TPSA : 111.9 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) : -8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.05
Log Po/w (XLOGP3) : -0.89
Log Po/w (WLOGP) : 0.03
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : -0.57
Consensus Log Po/w : -0.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.06
Solubility : 165.0 mg/ml ; 0.866 mol/l
Class : Very soluble
Log S (Ali) : -0.98
Solubility : 20.0 mg/ml ; 0.105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.73
Solubility : 1030.0 mg/ml ; 5.41 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 923-42-2 ]

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 [ 923-42-2 ]

* 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.

  • Downstream synthetic route of [ 923-42-2 ]

[ 923-42-2 ] Synthesis Path-Downstream   1~85

  • 1
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  • 3
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  • 4
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  • [ 1188-35-8 ]
  • 5
  • [ 923-42-2 ]
  • butane-1,2,4-tricarboxylic acid tris-(4-bromo-phenacyl ester) [ No CAS ]
  • 6
  • [ 5238-65-3 ]
  • [ 923-42-2 ]
  • 7
  • [ 408535-96-6 ]
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  • 8
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  • 10
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  • 12
  • [ 89317-80-6 ]
  • [ 923-42-2 ]
  • 13
  • 2-ethoxycarbonylmethyl-1-oxo-butane-1,2,4-tricarboxylic acid triethyl ester [ No CAS ]
  • [ 923-42-2 ]
  • 14
  • [ 100-40-3 ]
  • [ 923-42-2 ]
  • 15
  • [ 250599-71-4 ]
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  • 18
  • [ 67-56-1 ]
  • [ 923-42-2 ]
  • [ 4339-27-9 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; In dichloromethane; for 6.5h;Reflux; Step A: trimethyl butane-1 ,2,4-tricarboxylate: Sulfuric acid (0.620 mL, 11.6 mmol) was addedto a mixture of <strong>[923-42-2]1,2,4-butanetricarboxylic acid</strong> (30.0 g, 158 mmol) in Methanol (50 mL)/1,2-Dichloroethane (140 mL). The mixture was heated at reflux for 6.5 hours, then was allowed tostand at RT overnight. The solvent was evaporated. Then 200 mL benzene was added to theresidue followed by slow addition of cold saturated NaHC03 solution with vigorous stirring. The phases were separated. The aqueous phase was extracted with benzene (1 x 1 OOmL ). The organicextracts were combined, washed with brine, dried (MgS04), filtered, and the solvent wasevaporated to afford the title compound.
With sulfuric acid; In 1,2-dichloro-ethane; for 6.5h;Reflux; General procedure: Sulfuric acid (0.620 mL, 11.6 mmol) was added to a mixture of <strong>[923-42-2]1,2,4-butanetricarboxylic acid</strong> (30.0 g, 158 mmol) in Methanol (50 mL)/1,2-Dichloroethane (140 mL). The mixture washeated at reflux for 6.5 hours, then was allowed to stand at RT overnight. The solvent was evaporated. Then 200mL benzene was added to the residue followed by slow addition of cold saturated NaHCO3 solution with vigorousstirring. The phases were separated. The aqueous phase was extracted with benzene (1x100mL). The organicextracts were combined, washed with brine, dried (MgSO4), filtered, and the solvent was evaporated to afford thetitle compound.
  • 19
  • [ 92819-20-0 ]
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  • 20
  • [ 143-28-2 ]
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  • [ 97156-53-1 ]
  • 21
  • [ 4771-80-6 ]
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  • 22
  • [ 64-17-5 ]
  • [ 923-42-2 ]
  • [ 1188-35-8 ]
YieldReaction ConditionsOperation in experiment
100% With sulfuric acid; for 24.0h;Heating / reflux; Example 22; N1,N6-Bis-[2-(N-(2,3-dihydroxy-propyl)-5-(2-hydroxy-acetylamino)-2,4,6- triiodo-isophthalylamino)-hexyll]-N4'-(2,3-dihydroxy-propyl)-5-(2-hydroxy- acetylamino)-2,4,6-triiodo-isophthalamide; a) 3-ethoxycarbonylhexanedioic acid diethyl ester; To an ethanolic solution of 3-carboxyhexanedioic acid (10 g) was added a few drops of cone, sulphuric acid. The mixture was heated at reflux for 24 hours. After Aquesous work up and extraction in to DCM concentration of the dried organic layer yielded a clear oil. This was found to be 3-ethoxycarbonylhexanedioic acid diethyl ester by NMR in quantitative yield.
  • 23
  • [ 105-30-6 ]
  • [ 923-42-2 ]
  • Butan-1,2,4-tricarbonsaeure-triisohexylester [ No CAS ]
  • 24
  • [ 104-76-7 ]
  • [ 923-42-2 ]
  • [ 95490-63-4 ]
  • 25
  • [ 104-76-7 ]
  • [ 923-42-2 ]
  • [ 10043-16-0 ]
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  • [ 71-41-0 ]
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  • 28
  • [ 923-42-2 ]
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  • 29
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  • [ 98-85-1 ]
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  • 30
  • [ 923-42-2 ]
  • [ 72581-32-9 ]
  • Butan-1.2.4-tricarbonsaeure-1.4-bis-<cyclohexen-(3)-yl-methyl-ester> [ No CAS ]
  • 31
  • [ 923-42-2 ]
  • [ 72581-32-9 ]
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  • 33
  • [ 590409-89-5 ]
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  • [ 100-45-8 ]
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  • 37
  • [ 100-50-5 ]
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  • 39
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  • [ 513-42-8 ]
  • [ 95801-58-4 ]
  • 41
  • [ 6493-77-2 ]
  • [ 923-42-2 ]
  • 42
  • 2-(3-Oxo-propyl)-succinic acid [ No CAS ]
  • [ 923-42-2 ]
  • 43
  • 6-oxo-tetrahydro-pyran-2,3-dicarboxylic acid [ No CAS ]
  • [ 10034-85-2 ]
  • [ 923-42-2 ]
  • 44
  • [ 60-29-7 ]
  • [ 623-91-6 ]
  • [ 623-47-2 ]
  • sodium [ No CAS ]
  • [ 923-42-2 ]
  • [ 110-15-6 ]
  • 45
  • [ 60-29-7 ]
  • [ 623-47-2 ]
  • [ 141-05-9 ]
  • sodium [ No CAS ]
  • [ 923-42-2 ]
  • [ 110-15-6 ]
  • 46
  • [ 7697-37-2 ]
  • [ 100-45-8 ]
  • [ 923-42-2 ]
  • [ 32366-41-9 ]
YieldReaction ConditionsOperation in experiment
In one embodiment of the invention, x of formula I may be 3 and the acid may be tricarboxylic acids such as: n-butane-1,2,4,-tricarboxylic acid n-pentane-1,2,3-tricarboxylic acid n-pentane-1,3,5-tricarboxylic acid n-pentane-1,3,3-tricarboxylic acid n-butane-1,2,5-tricarboxylic acid 3-methyl-n-pentane-1,3,5-tricarboxylic acid 5-phenyl-n-pentane-1,3,5-tricarboxylic acid n-nonane-1,5,9-tricarboxylic acid n-nonane-1,2,3-tricarboxylic acid ...
  • 49
  • α-acetonyl-glutaric acid [ No CAS ]
  • [ 923-42-2 ]
  • 50
  • γ.δ-dicyano-n-valeric acid ethyl ester [ No CAS ]
  • [ 923-42-2 ]
  • 51
  • γ.δ-dicyano-valeric acid ester [ No CAS ]
  • [ 923-42-2 ]
  • 52
  • [ 7647-01-0 ]
  • 5-oxo-hexane-1,2,4-tricarboxylic acid triethyl ester [ No CAS ]
  • [ 923-42-2 ]
  • 53
  • [ 7647-01-0 ]
  • 4-cyano-butane-1,2,4-tricarboxylic acid triethyl ester [ No CAS ]
  • [ 923-42-2 ]
  • 54
  • [ 7647-01-0 ]
  • [ 70600-48-5 ]
  • [ 923-42-2 ]
  • 55
  • [ 7647-01-0 ]
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  • 56
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  • 57
  • [ 7647-01-0 ]
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  • 59
  • [ 3562-75-2 ]
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  • 60
  • [ 857609-89-3 ]
  • [ 10028-15-6 ]
  • [ 923-42-2 ]
  • 61
  • 4-cyano-butane-dicarboxylic acid-(1.2)-diethyl ester [ No CAS ]
  • [ 923-42-2 ]
  • 62
  • 4-cyano-butane-tricarboxylic acid-(1.2.4)-triethyl ester [ No CAS ]
  • [ 923-42-2 ]
  • 63
  • [ 3618-04-0 ]
  • [ 3685-22-1 ]
  • 4-hydroxy-cyclohexanecarboxylic acid propyl ester [ No CAS ]
  • [ 923-42-2 ]
  • 64
  • 5-oxo-hexane-tricarboxylic acid-(1.2.4)-triethyl ester [ No CAS ]
  • [ 923-42-2 ]
  • 65
  • [ 408535-96-6 ]
  • aqueous barytes solution [ No CAS ]
  • [ 923-42-2 ]
  • 66
  • butane-α.α.β.β.δ-pentacarboxylic acid [ No CAS ]
  • [ 923-42-2 ]
  • 67
  • butane-α.β.β.δ-tetracarboxylic acid ester [ No CAS ]
  • [ 923-42-2 ]
  • 68
  • butane-tetracarboxylic acid-(1.1.2.4)-tetraethyl ester [ No CAS ]
  • [ 923-42-2 ]
  • 70
  • [ 58550-37-1 ]
  • KOH (58 percent ) [ No CAS ]
  • [ 923-42-2 ]
  • 71
  • lactone of/the/ 2-oxy-cyclohexylacetic acid [ No CAS ]
  • [ 923-42-2 ]
  • 72
  • lactone of/the/ 3-carboxy-hexanol-(2)-dioic acid [ No CAS ]
  • [ 923-42-2 ]
  • 73
  • [ 859961-67-4 ]
  • sodium hypobromite [ No CAS ]
  • [ 923-42-2 ]
  • 74
  • 1-acetyl-cyclohexene-(3) [ No CAS ]
  • [ 923-42-2 ]
  • 75
  • pentaethyl ester of butane-pentacarboxylate of-(1.1.2.4.4) [ No CAS ]
  • [ 923-42-2 ]
  • 76
  • pentamethyl ester of butane-pentacarboxylate of-(1.1.2.4.4) [ No CAS ]
  • [ 923-42-2 ]
  • 77
  • [ 1116-25-2 ]
  • [ 7732-18-5 ]
  • NaOBr [ No CAS ]
  • [ 923-42-2 ]
  • [ 75-25-2 ]
  • 78
  • [ 67-66-3 ]
  • [ 100-40-3 ]
  • [ 10028-15-6 ]
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  • 79
  • [ 100-40-3 ]
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  • [ 99-14-9 ]
  • 80
  • [ 923-42-2 ]
  • [ 124-04-9 ]
  • [ 124-38-9 ]
  • 81
  • [ 7647-01-0 ]
  • butane-1,1,2,2,4-pentacarboxylic acid [ No CAS ]
  • [ 923-42-2 ]
  • [ 124-38-9 ]
  • 82
  • [ 100-40-3 ]
  • [ 10028-15-6 ]
  • [ 64-19-7 ]
  • [ 923-42-2 ]
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  • 83
  • [ 7353-76-6 ]
  • [ 7697-37-2 ]
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  • 84
  • [ 250599-71-4 ]
  • [ 10028-15-6 ]
  • sodium carbonate [ No CAS ]
  • [ 923-42-2 ]
  • 85
  • [ 7664-93-9 ]
  • [ 5888-34-6 ]
  • CrO3 [ No CAS ]
  • [ 923-42-2 ]
  • [ 110-15-6 ]
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