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[ CAS No. 2449-35-6 ] {[proInfo.proName]}

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Chemical Structure| 2449-35-6
Chemical Structure| 2449-35-6
Structure of 2449-35-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2449-35-6 ]

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Product Details of [ 2449-35-6 ]

CAS No. :2449-35-6 MDL No. :MFCD00020375
Formula : C14H10O6S Boiling Point : No data available
Linear Structure Formula :(HO2CC6H4)2SO2 InChI Key :SQJQLYOMPSJVQS-UHFFFAOYSA-N
M.W : 306.29 Pubchem ID :224167
Synonyms :

Calculated chemistry of [ 2449-35-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.3
TPSA : 117.12 ?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) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.24
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.302 mg/ml ; 0.000985 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0446 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0819 mg/ml ; 0.000267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.87

Safety of [ 2449-35-6 ]

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

Application In Synthesis of [ 2449-35-6 ]

* 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 [ 2449-35-6 ]

[ 2449-35-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 599-66-6 ]
  • [ 2449-35-6 ]
  • 2
  • [ 599-66-6 ]
  • [ 64-19-7 ]
  • CrO3 [ No CAS ]
  • [ 2449-35-6 ]
  • 3
  • [ 599-66-6 ]
  • [ 64-19-7 ]
  • potassium permanganate [ No CAS ]
  • [ 2449-35-6 ]
  • 4
  • nickel(II) nitrate hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 2449-35-6 ]
  • C14H8O6S(2-)*C12H12N6*Ni(2+)*2H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With sodium carbonate; In water; at 140℃; for 72h; A mixture of Ni(NO3)2·6H2O(29.1 mg, 0.1 mmol), H2E1 (30.4 mg, 0.1 mmol), Na2CO3 (10.6 mg, 0.1 mmol), and pbtx (24.0 mg, 0.1 mmol) was dissolved in 10 mL of distilled water. The final mixture was sealed in a 15 mL Parr Teflon-lined stainless-steel vessel and heated at 140 C for three days, and then the reaction system was cooled to room temperature. Green crystals were obtained in 56% (35.8 mg) yield (based on Ni). Elemental analysis (EA) (%) Calcd for(C26H24N6Ni1O8S1): C, 48.84; N, 13.14; H, 3.75. Found: C, 48.77; N, 13.25; H, 3.61.FT-IR(KBr, cm-1): 3379(br), 3114(w), 1601(m), 1550(m), 1396(s), 1280(m), 1166(m),1010(m), 866(w), 744(s), 677(m), 616(m), 488(w).
  • 5
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 2449-35-6 ]
  • C14H8O6S(2-)*C12H12N6*Co(2+)*2H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With sodium carbonate; In water; at 140℃; for 72h; A mixture of Co(NO3)2·6H2O (29.1 mg, 0.1 mmol), H2E1 (30.4 mg, 0.1 mmol), Na2CO3 (10.6 mg, 0.1 mmol), and pbtx (24.0 mg, 0.1 mmol) was dissolved in 10 mL of distilled water. The final mixture was sealed in a 15 mL Parr Teflon-lined stainless-steel vessel and heated at 140 C for three days, and then the reaction system was cooled to room temperature. Purple crystals were obtained in 56% (36.1 mg) yield (based on Co). EA (%) Calcd for (C26H24N6Co1O8S1): C,48.83; N, 13.14; H, 4.07. Found: C, 48.93; N, 13.27; H, 3.98. FT-IR(KBr, cm-1): 3449(br),3148(w), 1595(m), 1544(m), 1393(s), 1278(m), 1166(m), 1018(w), 857(w), 748(s), 677(w),615(w), 490(w).
  • 6
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 143131-66-2 ]
  • [ 2449-35-6 ]
  • C14H8O6S(2-)*Cd(2+)*H2O*C12H12N6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With sodium carbonate; In water; at 140℃; for 72h;Autoclave; CdNO3·4H2O (30.8 mg, 0.1 mmol),4,4-sulfonyldibenzoic acid (30.4 mg, 0.1 mmol),Na2CO3 (10.6 mg, 0.1 mmol),Tmb (24.0 mg, 0.1 mmol) was dissolved in 10 ml of water, and then placed in a 25 ml autoclave, and the reactor was placed in an oven.The reaction was carried out for 3 days at 140 C, and then it was cooled to room temperature.Produce colorless crystals, filter, wash,After drying, a colorless crystalline product is obtained.The yield calculated based on Cd(NO3)2·4H2O was 54%.
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