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[ CAS No. 10312-55-7 ] {[proInfo.proName]}

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Chemical Structure| 10312-55-7
Chemical Structure| 10312-55-7
Structure of 10312-55-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 10312-55-7 ]

CAS No. :10312-55-7 MDL No. :MFCD00134536
Formula : C8H7NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GPNNOCMCNFXRAO-UHFFFAOYSA-N
M.W : 181.15 Pubchem ID :2724822
Synonyms :

Calculated chemistry of [ 10312-55-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 44.77
TPSA : 100.62 ?2

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) : -7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.43
Log Po/w (XLOGP3) : -0.1
Log Po/w (WLOGP) : 0.67
Log Po/w (MLOGP) : -0.47
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 14.1 mg/ml ; 0.0777 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 4.98 mg/ml ; 0.0275 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 29.7 mg/ml ; 0.164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 10312-55-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10312-55-7 ]

* 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.

  • Downstream synthetic route of [ 10312-55-7 ]

[ 10312-55-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 10312-55-7 ]
  • [ 945-30-2 ]
  • 2
  • [ 10312-55-7 ]
  • [ 902586-59-8 ]
  • 3
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 4054-67-5 ]
  • [ 64-17-5 ]
  • [ 10312-55-7 ]
  • [Zn4O-(3,3',5,5'-tetramethyl-4,4'-bipyrazole)2(2-aminoterephthalic acid)]·H2O·0.6EtOH [ No CAS ]
  • 4
  • [ 186130-62-1 ]
  • [ 10312-55-7 ]
  • (Z)-2-((3-methyl-5-oxo-1-phenyl-1H-pyrazol-4(5H) ylidene)methylamino)terephthalic acid [ No CAS ]
  • 5
  • [ 10312-55-7 ]
  • [ 119389-05-8 ]
  • C24H13NO6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In 1-methyl-pyrrolidin-2-one; at 75 - 180℃;Inert atmosphere; In a nitrogen protection device,Magnetic stirring,And equipped with a spherical condenser trap 250mL three-necked flask,Add 10 g of 5-aminoterephthalic acid and 80 mL of NMP.Under nitrogen protection,Stirred for 30min to obtain a homogeneous solution,Then, 13 g of 4-phenylacetylene phthalic anhydride was added,The solution was heated to 75 ° C for 2h;Then 20g of toluene was added,The reaction was gradually warmed to 180 ° C,The generated water is taken out by the water trap;After 6-8h reaction,Cooled to 120 ° C,The mixed solution was poured into excess deionized water,Suction filtration, washing and drying.That is, 2- (4-phenylethynylideneimide) -1,4-dibenzoic acid was obtained.
  • 6
  • [ 37718-11-9 ]
  • copper(II) nitrate trihydrate [ No CAS ]
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 1141-38-4 ]
  • [ 10312-55-7 ]
  • 12C4H2N2O2(2-)*2C8H5NO4(2-)*C12H6O4(2-)*12Cu(1+)*12Zn(2+)*3O(2-) [ No CAS ]
  • 7
  • [ 17983-30-1 ]
  • [ 10312-55-7 ]
  • C15H11ClN2O2 [ No CAS ]
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