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[ CAS No. 4727-31-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4727-31-5
Chemical Structure| 4727-31-5
Structure of 4727-31-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4727-31-5 ]

CAS No. :4727-31-5 MDL No. :MFCD00560510
Formula : C20H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SLUINPGXGFUMLL-UHFFFAOYSA-N
M.W : 317.34 Pubchem ID :2826191
Synonyms :
KGN

Calculated chemistry of [ 4727-31-5 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 93.05
TPSA : 66.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 4.23
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 3.77
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 3.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.7
Solubility : 0.00637 mg/ml ; 0.0000201 mol/l
Class : Moderately soluble
Log S (Ali) : -5.34
Solubility : 0.00147 mg/ml ; 0.00000462 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.79
Solubility : 0.0000519 mg/ml ; 0.000000164 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 4727-31-5 ]

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

Application In Synthesis of [ 4727-31-5 ]

* 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 [ 4727-31-5 ]

[ 4727-31-5 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
benzylidene derivatives: for example ... 3-(2,4,6-TRIMETHYLBENZOYL)-2-BIPHENYLCARBOXYLIC ACID, 2'-BENZYLCARBAMOYLBIPHENYL-2-CARBOXYLIC ACID, 3-CHLORO-3'-METHYLBIPHENYL-2,2'-DICARBOXYLIC ACID, 2-HO-5-(4'-HO-BIPHENYL-4-YLAZO)BENZOIC ACID, 2-[([1,1'-BIPHENYL]-4-YLAMINO)CARBONYL]BENZOIC ACID, 3-(1-[1,1'-BIPHENYL]-4-YL-1H-1,2,3,4-TETRAAZOL-5-YL)QUINOLIN-4(1H)-ONE, 2-[[(3-[1,1'-BIPHENYL]-4-YL-3-OXOPROPYLIDENE)AMINO]OXY]-N-(5-IODO-2-PYRIDINYL)ACETIC ACID, 4,4'-DI-BOC-DIAMINOBIPHENYL-2,2'-DICARBOXYLIC ACID, 2,3,2'-BIPHENYLTRICARBOXYLIC ACID, ...
With dmap; In tetrahydrofuran; chloroform; at 20℃; General procedure: To a solution of phthalic anhydride (1.05 equiv) in a 3:1mixture of chioroformlTHF (0.05 M concentration) wasadded the corresponding amine (RArNH2, 1 equiv). Themixture was stirred overnight at room temperature. Thereaction mixture was washed with brine (x2). The aqueoussolution was then extracted with ethyl acetate (x3) and driedover sodium sulfate. Combined organic phases were concentrated under reduced pressure and adsorbed on silica gelto be purified by flash chromatography to afford the desiredamide.
  • 2
  • [ 4727-31-5 ]
  • [ 75-04-7 ]
  • C22H20N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: To a solution of acid and diisopropylethylamine (DIEA, 2.2 equiv) in DMF (0.1 M concentration) at 00 C. was added the corresponding amine 1.2 equiv). The mixture was stirred for 30 mm and PyBOP (1.1 equiv) was added and stirred at room temperature for 6 h. The slurry reactionmixture was washed with brine (x5 to assure complete removal of DMSO; volume of brine .-10 times volume of DMSO). The aqueous solution was then extracted with ethyl acetate (x3) and dried over sodium sulfate. Combined organic phases were concentrated under reduced pressureand adsorbed on silica gel to be purified by flash chromatography to afford the desired amide.
  • 3
  • [ 67-56-1 ]
  • [ 4727-31-5 ]
  • methyl 2-([1,1’-biphenyl]-4-ylcarbamoyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; dicyclohexyl-carbodiimide; In dichloromethane; dimethyl sulfoxide; at 0 - 20℃; for 12.5h; General procedure: DCC (0.9equiv) and DMAP (0.2 equiv) were added to a solution of the selected alcohol (1.2 equiv) in CH2C12/DMSO (2:1; 0.1 M) at 0 C. The mixture was stirred for 30 mm before acid (1 equiv) was introduced and stirring continued for 12 h at ambient temperature. For work up, all volatile materials were evaporated, the product adsorbed on silica and purified by flash chromatography (hexanes/ethyl acetate) to give the desired product (yield .-75%).
  • 4
  • [ 4727-31-5 ]
  • [ 503-66-2 ]
  • COOH-KGN [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; dicyclohexyl-carbodiimide; In dichloromethane; water; dimethyl sulfoxide; at 0 - 20℃; for 74h; Before the PEGylation was carried out on a <strong>[4727-31-5]kartogenin</strong> derivative, a relatively unstable ester bond was produced in <strong>[4727-31-5]kartogenin</strong> (<strong>[4727-31-5]KGN</strong>, MW=317.34 Da, Tocris Bioscience, Bristol, UK) by using 3-hydroxypropanoic acid. (0095) Specifically, <strong>[4727-31-5]KGN</strong> (31.7 mg, 0.1 mmol in dimethyl sulfoxide (DMSO)) was dissolved in 10 mL of anhydrous CH2Cl2, the resulting solution was cooled to 0 C., and then 3-hydroxypropanoic acid (Toronto Research Chemicals, TRC, Toronto, Canada, a 30% aqueous solution, 30.2 muL, 0.1 mmol), dicyclohexylcarbodiimide (DCC, Sigma-Aldrich, St Louis, Mo., USA, 30 mg, 0.15 mmol), and 4-dimethylaminopyridine (DMAP, Sigma-Aldrich, St Louis, Mo., USA, 15 mg, 0.15 mmol) were added thereto. After the solution was stirred at 0 C. for 2 hours, stirred at room temperature (RT) for 72 hours, and filtered, the resulting material was precipitated three times with anhydrous diethyl ether, and then carboxylated <strong>[4727-31-5]KGN</strong> (COOH-<strong>[4727-31-5]KGN</strong>; a white powder) was obtained by drying the precipitate under vacuum.
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