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[ CAS No. 13653-84-4 ] {[proInfo.proName]}

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Chemical Structure| 13653-84-4
Chemical Structure| 13653-84-4
Structure of 13653-84-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13653-84-4 ]

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Product Details of [ 13653-84-4 ]

CAS No. :13653-84-4 MDL No. :MFCD00389774
Formula : C20H14O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FZTIWOBQQYPTCJ-UHFFFAOYSA-N
M.W : 318.32 Pubchem ID :3369891
Synonyms :
Chemical Name :[1,1':4',1''-Terphenyl]-4,4''-dicarboxylic Acid

Calculated chemistry of [ 13653-84-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 91.23
TPSA : 74.6 ?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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 4.23
Log Po/w (WLOGP) : 4.42
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 3.92
Consensus Log Po/w : 3.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.77
Solubility : 0.00541 mg/ml ; 0.000017 mol/l
Class : Moderately soluble
Log S (Ali) : -5.51
Solubility : 0.00099 mg/ml ; 0.00000311 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.16
Solubility : 0.000221 mg/ml ; 0.000000693 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 13653-84-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13653-84-4 ]

* 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 [ 13653-84-4 ]

[ 13653-84-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 79-37-8 ]
  • [ 92-94-4 ]
  • [ 13653-84-4 ]
  • 2
  • [ 124-38-9 ]
  • [ 1762-84-1 ]
  • [ 13653-84-4 ]
  • 4
  • [ 92-94-4 ]
  • [ 13653-84-4 ]
  • 5
  • [ 110-86-1 ]
  • iron(III) sulfate hydrate [ No CAS ]
  • [ 110-82-7 ]
  • [ 13653-84-4 ]
  • [ 68-12-2 ]
  • [NH2(CH3)2]8[Fe12O4(4,4''-terphenyldicarboxylic acid-2H)6(SO4)12(pyridine)12]*9pyridine*9(N,N-dimethylformamide)*3cyclohexane [ No CAS ]
  • 6
  • [ 110-86-1 ]
  • iron(III) sulfate [ No CAS ]
  • [ 13653-84-4 ]
  • [ 68-12-2 ]
  • 8C2H7N*C180H134Fe12N12O76S12(8-)*8H(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With triethylamine; at 20 - 105℃; for 48h; Fe2(SO4)3.xH2O (0.19 g, 0.47 mmol) and 4,4'-terphenyldicarboxylic acid (H2TPDC) (0.15 g, 0.47 mmol) were placed in a 50 mL round bottom flask, to which 15 mL of N,N-dimethylformamide (DMF), 15 mL of pyridine, and 130 muL neat triethylamine (TEA) were added. The heterogeneous reaction mixture was capped and allowed to stir at room temperature for 24 h. A 6 mL aliquot of the stirring heterogeneous reaction solution and 4 mL of pyridine were added to a glass scintillation vial (20 mL capacity). The vial was capped and heated to 105 C. (5 C./min) for 24 h and cooled (0.5 C./min) to room temperature to give an orange/red homogeneous solution. After 4 days at room temperature, the orange product crystallized as plates of IRMOP-53 on the vial walls (31% yield based on H2TPDC). Crystals of IRMOP-53 were isolated, washed with 3×10 mL of pyridine, and 1×10 mL of cyclohexane. Anal. Calcd. for C252H274N28O77Fe12S12=[NH2(CH3)2]8[Fe12O4(SO4)12(TPDC)6(py)12].(py)7 (DMF) (C6H12)3: C, 50.60; H, 4.62; N, 6.56. Found: C, 50.59; H, 4.39; N, 6.48. FT-IR (KBr, 3500-400 cm-1): 3427 (s), 3074 (m), 2983 (m), 2807 (m), 2499 (w), 1607 (vs), 1593 (vs), 1555 (s), 1422 (vs), 1226 (s), 1146 (vs), 1120 (vs), 1038 (s), 1009 (s), 985 (s), 844 (w), 786 (s), 708 (m), 603 (m), 547 (m).
  • 7
  • [ 586-76-5 ]
  • [ 4612-26-4 ]
  • [ 13653-84-4 ]
  • 8
  • [ 311802-23-0 ]
  • [ 13653-84-4 ]
  • [ 2923-28-6 ]
  • [(η5-C5Me5Ir)4(1,4-di(4-carboxyphenyl)benzene)2(pyrazine)2] [ No CAS ]
  • 9
  • [ 13653-84-4 ]
  • lead(II) chloride [ No CAS ]
  • Pb(2+)*C20H12O4(2-) [ No CAS ]
  • 10
  • [ 13653-84-4 ]
  • 3-((6-aminohexyl)(tert-butoxycarbonyl)amino)-7-(tert-butoxycarbonylamino)-2,8-dimethyl-5-phenylphenazin-5-ium chloride [ No CAS ]
  • tert-butyl N-[8-(tert-butoxycarbonylamino)-3,7-dimethyl-10-phenyl-phenazin-10-ium-2-yl]-N-[6-[[4-[4-[4-[6-[tert-butoxycarbonyl-[8-(tert-butoxycarbonylamino)-3,7-dimethyl-10-phenyl-phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]phenyl]benzoyl]amino]hexyl]carbamate dichloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
200 mg To a stirred solution of 3-((6-aminohexyl)(tert-butoxycarbonyl)amino)-7-(tert-butoxycarbonyl amino)-2,8-dimethyl-5-phenylphenazin-5-ium chloride (450 mg, 0.69 mmol) in 5 mL of DMF were added EDC.HC1 (i8i mg, 0.942 mmol), and HOBt (i27 mg, 0.942 mmol), and the mixture stirred for 5 mm. To this were added i,4-di(4-carboxyphenyl)benzene (100 mg, 0.314 mmol) and DIPEA (0.21 mL, i.25 mmol). The reaction mixture was stirred at RT for i2 h. After completion of reaction, the reaction mixture was diluted with ice-cold water and extracted with EtOAc. The organic layer was washed with brine (4x10 mL), dried over anhydrous sodium sulfate and concentrated under reduced pressure to afford a crude product, which was purified by column chromatography (neutral alumina) to afford the desired product (200 mg).
200 mg To a stirred solution of 3-((6-aminohexyl)(tert-butoxycarbonyl)amino)-7-(tert- butoxycarbonyl amino)-2,8-dimethyl-5-phenylphenazin-5-ium chloride (450 mg, 0.69 mmol) in 5 mL of DMF were added EDC.HC1 (181 mg, 0.942 mmol), and HOBt (127 mg, 0.942 mmol), and the mixture stirred for 5 min. To this were added l,4-di(4-carboxyphenyl)benzene (100 mg, 0.314 mmol) and DIPEA (0.21 mL, 1.25 mmol). The reaction mixture was stirred at RT for 12 h. After completion of reaction, the reaction mixture was diluted with ice-cold water and extracted with EtOAc. The organic layer was washed with brine (4x10 mL), dried over anhydrous sodium sulfate and concentrated under reduced pressure to afford a crude product, which was purified by column chromatography (neutral alumina) to afford the desired product (200 mg).
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