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[ CAS No. 485-72-3 ] {[proInfo.proName]}

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Chemical Structure| 485-72-3
Chemical Structure| 485-72-3
Structure of 485-72-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 485-72-3 ]

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Product Details of [ 485-72-3 ]

CAS No. :485-72-3 MDL No. :MFCD00016948
Formula : C16H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HKQYGTCOTHHOMP-UHFFFAOYSA-N
M.W : 268.26 Pubchem ID :5280378
Synonyms :
Biochanin B;Flavosil;Formononetol Formononetin;NSC 93360;Formononetol
Chemical Name :7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Calculated chemistry of [ 485-72-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.06
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.44
TPSA : 59.67 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0503 mg/ml ; 0.000187 mol/l
Class : Soluble
Log S (Ali) : -3.71
Solubility : 0.0523 mg/ml ; 0.000195 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.68
Solubility : 0.000558 mg/ml ; 0.00000208 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.81

Safety of [ 485-72-3 ]

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 [ 485-72-3 ]

* 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 [ 485-72-3 ]

[ 485-72-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 485-72-3 ]
  • [ 1450-93-7 ]
  • [ 1357294-52-0 ]
  • 2
  • [ 15893-42-2 ]
  • [ 485-72-3 ]
  • 3-(4-methoxyphenyl)-4-oxo-4H-benzopyran-7-yl 4-methoxy-3-phenylpropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
66.8% With pyridine; In dichloromethane; for 2h;Reflux; A solution of p-methoxyphenylpropionic acid (12a, 2.99 mmol), SOCl2 (2 mL) and DMF (2 drops) was added to toluene (20 mL) and stirred at 75C for 3 h. The reaction was terminated and the solution was concentrated to dryness under reduced pressure to give p-methoxyphenylpropionyl chloride (13a)The 7-hydroxy-3- (4-methoxyphenyl) -4H-benzopyran-4-one(6,2.61 mmol), pyridine (1 mL) in CH2Cl2 (10 mL) was added dropwise with p-methoxyphenylpropionyl chloride (13a) with stirring. After completion of the dropwise addition, the reaction was refluxed for 2 h. The reaction was completed, cooled to room temperature, poured into dilute hydrochloric acid, stirred. Extracted with dichloromethane, and washed with saturated brine. The solvent was concentrated to dryness under reduced pressure to give crude product. Column chromatography (petroleum ether / ethyl acetate: 15/1, V / V) gave a white solid in 66.8%
  • 3
  • [ 50-00-0 ]
  • [ 485-72-3 ]
  • [ 494-52-0 ]
  • 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl}-4H-chromen-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With dmap; In ethanol; at 78℃; General procedure: A solution of 2a-h (2 mmol) in EtOH (anhydrous,30 mL) was refluxed and treated with anabasine (2.5 mmol), paraformaldehyde (90 mg, 3 mmol), and DMAP (2-5 mg).The mixture was refluxed for 20-25 h. The end of the reaction was determined using TLC. The mixture was cooled and diluted with hexane. The resulting precipitate was filtered off, dried, and crystallized from i-PrOH-hexane or purified bycolumn chromatography using EtOAc as eluent.7-Hydroxy-3-(4-methoxyphenyl)-8-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl}-4H-chromen-4-one (3a). Yield75%, C27H26N2O4, mp 102-104C. IR spectrum (KBr, nu, cm-1): 2940, 2595, 1629, 1512, 1444, 1294, 1267, 1247, 1179, 835.MS (CI): 443.1 ([M + H]+, 100%). 1H NMR spectrum (400 MHz, CDCl3, delta, ppm, J/Hz): 1.48-1.63, 1.76-2.02 (1, 5H, 2m,H-3??, 4??, 5??), 2.25-2.35 (1H, m, H-6??alpha), 3.25-3.42 (2H, m, H-2??, 6??beta), 3.79, 3.91 (1H each, d, J = 15.2, 2-8), 3.84 (3H,s, 4?-OCH3), 6.85 (1H, d, J = 8.8, H-6), 6.96 (2H, d, J = 8.5, H-3?, 5?), 7.29-7.36 (1H, m, H-5???), 7.46 (2H, d, J = 8.5, H-2?, 6?),7.78-7.81 (2H, m, H-2, 4???), 8.06 (1H, d, J = 8.8, H-5), 8.51-8.56 (1H, m, H-6???), 8.59-8.66 (1H, m, H-2???). 13C NMR spectrum (100 MHz, CDCl3, delta, ppm): 24.78, 25.78, 35.94, 51.86, 54.49, 55.51, 67.22, 107.33, 113.96, 115.48, 117.24,124.23, 124.26, 124.53, 126.53, 130.11, 135.12, 137.71, 149.17, 151.19, 154.93, 159.47, 162.93, 174.35, 175.69.
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