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[ CAS No. 482-05-3 ] {[proInfo.proName]}

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Chemical Structure| 482-05-3
Chemical Structure| 482-05-3
Structure of 482-05-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 482-05-3 ]

CAS No. :482-05-3 MDL No. :MFCD00002464
Formula : C14H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GWZCCUDJHOGOSO-UHFFFAOYSA-N
M.W : 242.23 Pubchem ID :10210
Synonyms :

Calculated chemistry of [ 482-05-3 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 65.8
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.277 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.131 mg/ml ; 0.000542 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.052 mg/ml ; 0.000215 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 482-05-3 ]

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 [ 482-05-3 ]

* 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 [ 482-05-3 ]

[ 482-05-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 863305-32-2 ]
  • [ 17557-76-5 ]
  • [ 67003-03-6 ]
  • 2
  • [ 482-05-3 ]
  • [ 890933-66-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: thionyl chloride / 6 h / Heating 2: 78 percent / triethylamine / CH2Cl2 / 0 - 20 °C 3: 84 percent / (methoxycarbonylsulfamoyl)triethylammonium hydroxide / tetrahydrofuran / 2.5 h / Heating 4: 82 percent / LiAlH4 / tetrahydrofuran / -10 - 20 °C 5: 77 percent / sodium hydride / tetrahydrofuran; various solvent(s) / 20 °C
  • 3
  • [ 863305-32-2 ]
  • [ 62325-30-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: dibromocyanuric acid; H2SO4 / 15 h / 0 - 20 °C 1.2: 54 percent / NaBH4; BF3*OEt2 / tetrahydrofuran 2.1: 97 percent / oxalyl chloride; dimethylsulfoxide / CH2Cl2 / 1.3 h / -60 °C 3.1: 96 percent / hydrazine monohydrate / acetic acid / 2.5 h
Multi-step reaction with 4 steps 1.1: sulfuric acid; dibromoisocyanuric acid / 18 h / 0 - 20 °C 2.1: sodium tetrahydroborate / tetrahydrofuran / 1 h / 80 °C 3.1: oxalyl dichloride; dimethyl sulfoxide / dichloromethane / 1.5 h / -78 °C 3.2: -78 - 20 °C 4.1: acetic acid; hydrazine hydrate / 1.5 h / 120 °C
Multi-step reaction with 4 steps 1: dibromoisocyanuric acid; sulfuric acid 2: sodium tetrahydroborate; boron trifluoride diethyl etherate / tetrahydrofuran 3: oxalyl dichloride / dimethyl sulfoxide 4: hydrazine; acetic acid
  • 4
  • [ 1151548-69-4 ]
  • [ 482-05-3 ]
  • [ 7732-18-5 ]
  • [ CAS Unavailable ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
65% With NaOH In water High Pressure; mixt. of Cd(CH3COO)2*2H2O, pmb and bpdc ligands, NaOH, and H2O placed into Teflon-lined reactor and heated at 150°C for 3 d; react. mixt.slowly cooled to room temp.; elem. anal.;
  • 5
  • [ 482-05-3 ]
  • [ 282732-58-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 4 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere 3: dmap; triethylamine; p-toluenesulfonyl chloride / dichloromethane / 18 h / 20 °C / Inert atmosphere; Cooling with ice
Multi-step reaction with 4 steps 1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 3 h / 0 - 20 °C / Schlenk technique; Inert atmosphere 2: triethylamine / dichloromethane / 16 h / 0 - 20 °C / Schlenk technique; Inert atmosphere 3: triethylamine / dichloromethane / 6 h / 0 - 20 °C / Schlenk technique; Inert atmosphere 4: sodium hydroxide / water; methanol / 6 h / 20 °C / Schlenk technique; Inert atmosphere
  • 6
  • cobalt(II) sulphate heptahydrate [ No CAS ]
  • [ 863305-32-2 ]
  • [ 7732-18-5 ]
  • [ 86386-73-4 ]
  • [Co2(2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol)(dpa)2(H2O)2]·H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
65.6% With sodium hydroxide; In ethanol; at 150℃; for 72h;pH 5; General procedure: A mixture of <strong>[86386-73-4]fluconazole</strong> (153 mg, 0.5 mM), diphenic acid (120 mg, 0.5 mM), CoSO4·7H2O (281 mg, 1.0 mM), 15 mL H2O, and 3 mL ethanol was adjusted to pH 5 by dropwise addition of an aqueous solution of sodium hydroxide, then sealed in a 30 mL Teflon-lined stainless steel container. The mixture was kept under autogenous pressure at 150 C for 3 days before cooling to room temperature at a rate of 5 C h-1. Light red crystals (0.157 g, 65.6% yield) were isolated, washed with alcohol three times, and dried in a vacuum desiccator over silica gel. Elem. Anal. Calcd (%) for C41H34Co2F2N6O12: C 51.37, H 3.58, N 8.77. Found: C 51.21, H 3.46, N 8.93. IR (KBr, cm-1): 3420w, 3139w, 1617m, 1575s, 1541s, 1526s, 1507m, 1419w, 1396s, 1386s, 1279m, 1132m, 1117w, 988w, 966w, 751w, 676m, 655w.
  • 7
  • zinc(II) nitrate hexahydrate [ No CAS ]
  • [ 863305-32-2 ]
  • [ 51940-44-4 ]
  • [Zn(2,2'-bpdc)0.5(PPA)]n [ No CAS ]
YieldReaction ConditionsOperation in experiment
28% With sodium hydrogencarbonate In water at 150℃; Autoclave; High pressure; Synthesis of [Zn(2,2'-bpdc)0.5(PPA)]n (2) General procedure: A mixture of Zn(NO3)2*6H2O (0.06 g, 0.2 mmol), 4,4'-H2sdb (0.061 g, 0.2 mmol), HPPA (0.061 g, 0.2 mmol), NaHCO3 (0.026 g, 0.6 mmol) and H2O (12 ml) was sealed in an 23 ml Teflone lined stainless steel reactor under autogenous pressure at 150 °C for 60 h, and then cooled to room temperature, giving rise the colorless block crystals (Yield: 42% based on Zn(NO3)2*6H2O).
  • 8
  • [ 863305-32-2 ]
  • [ 17557-76-5 ]
  • 9
  • [ CAS Unavailable ]
  • [ 157131-39-0 ]
  • [ 482-05-3 ]
  • [ 75-05-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
46% In water at 150℃; for 2h; Sealed tube; High pressure; Preparation of [Co(tpeb)(dpa)] MeCN}n (5) General procedure: A thick Pyrex tube(14 mL) containing a mixture of tpeb(38.8 mg,0.1 mmol), H2dpa (24.2 mg, 0.1mmol), and Co(NO3)26H2O (29.1mg, 0.1 mmol) in 6 mL of H2O and MeCN (v/v, 2 : 1) wassealed and heated at 1508C for 2 h. After cooling to RT at a rate of68C h1, red block crystals were obtained in 46 % yield (based onCo). Anal. Calc. for C43H32N4O4Co: C 70.97, H 4.43, N 7.70.Found: C 71.05, H 4.50, N 7.75 %. nmax (KBr)/cm1 3423 (m),3034 (w), 2240 (w), 1606 (s), 1554 (m), 1500 (m), 1399 (m), 1360(s), 1203 (m), 1150 (w), 1100 (w), 1066 (w), 1014 (m), 1004 (m),959 (m), 951 (m), 862 (m), 844 (m), 812 (w), 751 (m), 723 (m),677 (m), 586 (w), 542 (m).
  • 10
  • [ CAS Unavailable ]
  • [ 482-05-3 ]
  • [ 1477527-27-7 ]
  • [ 7732-18-5 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With N,N-dimethyl-formamide; sodium hydroxide at 122℃; for 84h; Autoclave; 2.3. Synthesis of [Zn(tipe)1/2(bpdc)]H2O}n (MOF 2 or 2H2O) A mixture of tipe (0.010 mmol), H2bpdc (0.020 mmol), ZnSO4-H2O (0.030 mmol), NaOH (0.032 mmol), H2O (7.2 mL) and DMF(2.8 mL) were added to a Teflon-lined stainless autoclave(25 mL), and heated to 122 °C for 3.5 days, and then cooled to roomtemperature. The colourless crystals of MOF 2 were synthesized.Anal. Calc. for C33H24N4O5Zn (MOF 2): C, 63.73%; H, 3.89%; N,9.01%. Found: C, 63.86%; H, 3.78%; N, 8.84%. IR data (cm-1):3114w, 1667m, 1580m, 1517s, 1486s, 1373m, 1304m, 1242m,1107m, 1058s, 962s, 833s, 803s, 746s, 656s, 618m.
  • 11
  • [ CAS Unavailable ]
  • [ 482-05-3 ]
  • [ 1477527-27-7 ]
  • [ 7732-18-5 ]
  • [ 68-12-2 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide for 1h; Sonication; 2.3. Preparation nano-sized [Cu(tipe)(H2O)](2,20-bpdc)11H2ODMF}n(111H2ODMF or Cu-tipe) Tipe (0.100 mmol), 2,20-H2bpdc (0.100 mmol), CuSO4 H2O(0.100 mmol) and NaOH (0.080 mmol) in H2O (35.0 mL) and 15.0 mLDMF was stirred. This solution was sonicated for 60 min at 100 W and100KHZ. The blue nano particles 111H2ODMF or Cu-tipe were driedin air after filtering and washing with H2O. Anal. Calc. forC55H67CuN9O17: C, 55.53%; H,5.68%; N, 10.60%. Found: C, 55.75%; H,5.70%; N, 10.69%
  • 12
  • [ CAS Unavailable ]
  • [ 482-05-3 ]
  • [ 1477527-27-7 ]
  • [ 7732-18-5 ]
  • [ 68-12-2 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide at 100℃; for 96h; 2.2. Preparation [Cu(tipe)(H2O)](2,20-bpdc)11H2ODMF}n(111H2ODMF or Cu-tipe) as single crystal Tipe (0.040 mmol), 2,20-H2bpdc (0.040 mmol), CuSO4 H2O(0.040 mmol) and NaOH (0.060 mmol) were dissolved in a 20 mLstainless autoclave containing H2O (7.0 mL) and 3.0 mL DMF (3.0 mL).This mixture was heated to 100 C for 4 days. The blue crystals111H2ODMF or Cu-tipe were obtained when this solution was graduallycooled to room temperature. Anal. Calc. for C55H67CuN9O17(111H2ODMF or Cu-tipe): C, 55.53%; H,5.68%; N, 10.60%. Found: C,55.68%; H, 5.63%; N, 10.68%. IR data (cm1): 3139 m, 1660s, 1600 m,1582 m, 1561 m, 1522 m, 1431w, 1377 m, 1309 m, 1252 m, 1128 m, 1095w, 1062 m, 964 m, 832 m, 806 m, 747s, 655 m
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