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[ CAS No. 1459-93-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1459-93-4
Chemical Structure| 1459-93-4
Structure of 1459-93-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1459-93-4 ]

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Product Details of [ 1459-93-4 ]

CAS No. :1459-93-4 MDL No. :MFCD00008433
Formula : C10H10O4 Boiling Point : -
Linear Structure Formula :CH3O2CC6H4CO2CH3 InChI Key :VNGOYPQMJFJDLV-UHFFFAOYSA-N
M.W : 194.18 Pubchem ID :15088
Synonyms :

Calculated chemistry of [ 1459-93-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.0
TPSA : 52.6 ?2

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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.677 mg/ml ; 0.00348 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.246 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.542 mg/ml ; 0.00279 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 1459-93-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1459-93-4 ]

* 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.

  • Downstream synthetic route of [ 1459-93-4 ]

[ 1459-93-4 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1459-93-4 ]
  • [ 62638-06-6 ]
  • 2
  • [ 67-56-1 ]
  • [ 108-37-2 ]
  • [ 201230-82-2 ]
  • [ 1459-93-4 ]
  • [ 2905-65-9 ]
  • [ 535-80-8 ]
  • 3
  • [ 108-37-2 ]
  • [ 201230-82-2 ]
  • [ 1459-93-4 ]
  • [ 2905-65-9 ]
  • [ 535-80-8 ]
  • 4
  • [ 201230-82-2 ]
  • [ 108-36-1 ]
  • [ 121-91-5 ]
  • [ 1459-93-4 ]
  • [ 618-89-3 ]
  • 5
  • [ 1459-93-4 ]
  • [ 792-74-5 ]
  • [ 111-46-6 ]
  • polymer, η 0.62 dl/g at 25 deg C in 1 percent (w/w) dichloroacetic acid solution; monomer(s): dimethyl 1,1-biphenyl-4,4-dicarboxylate; diethylene glycol; dimethyl isophthalate [ No CAS ]
  • 6
  • [ 1459-93-4 ]
  • [ 792-74-5 ]
  • [ 111-46-6 ]
  • polymer, η 0.65 dl/g at 25 deg C in 1 percent (w/w) dichloroacetic acid solution; monomer(s): dimethyl 1,1-biphenyl-4,4-dicarboxylate; diethylene glycol; dimethyl isophthalate [ No CAS ]
  • 7
  • [ 1459-93-4 ]
  • [ 792-74-5 ]
  • [ 111-46-6 ]
  • polymer, η 0.66 dl/g at 25 deg C in 1 percent (w/w) dichloroacetic acid solution; monomer(s): dimethyl 1,1-biphenyl-4,4-dicarboxylate; diethylene glycol; dimethyl isophthalate [ No CAS ]
  • 8
  • [ 1459-93-4 ]
  • [ 792-74-5 ]
  • [ 111-46-6 ]
  • polymer, η 0.68 dl/g at 25 deg C in 1 percent (w/w) dichloroacetic acid solution; monomer(s): dimethyl 1,1-biphenyl-4,4-dicarboxylate; diethylene glycol; dimethyl isophthalate [ No CAS ]
  • 9
  • [ 1459-93-4 ]
  • [ 792-74-5 ]
  • [ 111-46-6 ]
  • polymer, η 0.69 dl/g at 25 deg C in 1 percent (w/w) dichloroacetic acid solution; monomer(s): dimethyl 1,1-biphenyl-4,4-dicarboxylate; diethylene glycol; dimethyl isophthalate [ No CAS ]
  • 10
  • [ 1459-93-4 ]
  • [ 13531-48-1 ]
  • 12
  • [ 1459-93-4 ]
  • dimethyl 2,5-dibromoisophthalate [ No CAS ]
  • [ 379711-35-0 ]
  • [ 379711-34-9 ]
  • [ 244768-63-6 ]
  • [ 121-91-5 ]
  • [ 51760-21-5 ]
  • [ 23351-91-9 ]
YieldReaction ConditionsOperation in experiment
0.9%; 4.9%; 7.2%; 0.2%; 19.6%; 7.0%; 50.4% With sulfuric acid; sulfur trioxide; bromine; at 120℃; for 7h; Into a 100 ml pressure and sealable glass tube, 9.70 g (50 mmol) of dimethyl isophthalate, 30.00 g of 10 wt percent fuming sulfuric acid and 10.40 g (100 mmol) of bromine were charged, and the content was stirred at 120° C. for 7 hours. After the conclusion of the reaction, the content was cooled to room temperature, and placed in a beaker containing ice water to give a solid. The resulting solid was filtered off, washed with cooling, and further dried under reduced pressure to give 11.95 g of a crude crystal of the aimed product (reaction yield: 50.4percent 5-bromoisophthalic acid, 19.6percent isophthalic acid, 4.9percent 2,5-dibromoisophthalic acid, 7.2percent 4,5-dibromoisophthalic acid, 7.0percent dimethyl 5-bromoisophthalate, 1.5percent dimethyl isophthalate, 0.9percent dimethyl 2,5-dibromoisophthalate and 0.2percent dimethyl 4,5-dibromoisophthalate). Then, dimethyl esters were derived from the crystal by heating and stirring it with 65.50 g (2.04 mol) of methanol and 1.75 g (30 mol percent) of sulfuric acid in an autoclave at 120° C. [0038] In succession, the esters were subjected to rectification to give 6.73 g (yield: 49.3percent, vacuum boiling point: 159° C./4.8mmHg) of aimed dimethyl 5-bromoisophthalate and 1.67 g (yield: 17.2percent, vacuum boiling point: 133° C./4.8mmHg) of dimethyl isophthalate corresponding to a raw material. The resulting crystals were identified as dimethyl 5-bromoisophthalate and 5-bromoisophthalic acid by MASS, 1H-NMR and melting point.
  • 13
  • [ 1459-93-4 ]
  • [ 23351-91-9 ]
YieldReaction ConditionsOperation in experiment
50.4% With bromine; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; Example 18 Into a 100 ml pressure and sealable glass tube, 9.70 g (50 mmol) of dimethyl isophthalate, 30.00 g of 10 wtpercent fuming sulfuric acid and 10.40 g (100 mmol) of bromine were charged, and the content was stirred at 120°C for 7 hours. After the conclusion of the reaction, the content was cooled to room temperature, and placed in a beaker containing ice water to give a solid. The resulting solid was filtered off, washed with cooling, and further dried under reduced pressure to give 11.95 g of a crude crystal of the aimed product (reaction yield: 50.4percent 5-bromoisophthalic acid, 19.6percent isophthalic acid, 4.9percent 2,5-dibromoisophthalic acid, 7.2percent 4,5-dibromoisophthalic acid, 7.0percent dimethyl 5-bromoisophthalate, 1.5percent dimethyl isophthalate, 0.9percent dimethyl 2,5-dibromoisophthalate and 0.2percent dimethyl 4,5-dibromoisophthalate).
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