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[ CAS No. 20784-60-5 ] {[proInfo.proName]}

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Chemical Structure| 20784-60-5
Chemical Structure| 20784-60-5
Structure of 20784-60-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20784-60-5 ]

CAS No. :20784-60-5 MDL No. :MFCD02183383
Formula : C21H22O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZUGCRBMNFSAUOC-YRNVUSSQSA-N
M.W : 338.40 Pubchem ID :5321765
Synonyms :
4'-O-Methylbroussochalcone B

Calculated chemistry of [ 20784-60-5 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 100.51
TPSA : 66.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.44
Log Po/w (XLOGP3) : 5.43
Log Po/w (WLOGP) : 4.4
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 4.78
Consensus Log Po/w : 4.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00163 mg/ml ; 0.00000481 mol/l
Class : Moderately soluble
Log S (Ali) : -6.59
Solubility : 0.0000874 mg/ml ; 0.000000258 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.0023 mg/ml ; 0.00000679 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.1

Safety of [ 20784-60-5 ]

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 [ 20784-60-5 ]

* 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.

  • Upstream synthesis route of [ 20784-60-5 ]
  • Downstream synthetic route of [ 20784-60-5 ]

[ 20784-60-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 128961-13-7 ]
  • [ 20784-60-5 ]
YieldReaction ConditionsOperation in experiment
84% With carbon tetrabromide In isopropyl alcohol for 2.5 h; Reflux To a stirred solution of 17a (51 mg, 0.13 mmol) in MeOH (5 cm3) was added CBr4 (4.5 mg, 0.013 mmol) at room temperature, after which the reaction mixture was stirred under reflux for 2.5 h. The reaction mixture was monitored by TLC. After completion of the reaction, the reaction mixture was evaporated under vacuum. The residue was purified by PLC with hexane/ethyl acetate to afford compound 5a (35 mg, 84percent) as yellow needle crystal; mp (EtOAc/hexane) 169.9-170.1 °C; Rf (33percent EtOAc/hexane) 0.34; νmax (KBr)/cm-1 3436, 3319, 3069, 2973, 2943, 2911, 2854, 2821, 2751, 2697, 2604, 1628, 1604, 1544, 1508, 1443, 1363, 1306, 1284, 1205, 1170, 1130, 1105; δH (acetone-d6) 1.58 (3H, d, J=1.0 Hz, CH3), 1.59 (3H, s, CH3), 3.13 (2H, d, J=7.2 Hz, Ph-CH2CH), 3.78 (3H, s, OCH3), 5.12-5.17 (1H, m, CCHCH2), 6.34 (1H, s, C2'H), 6.80 (2H, d, J=8.6 Hz, C3H and C5H), 7.56 (2H, d, J=8.6 Hz, C2H and C6H), 7.59 (1H, d, J=15.4 Hz, CαH), 7.70 (1H, d, J=15.4 Hz, CβH), 7.80 (1H, s, C6'H), 8.93 (1H, s, OH), 13.51 (1H, s, OH); δC (acetone-d6) 17.89, 25.88, 29.28, 56.28, 100.00, 114.16, 118.35, 122.38, 123.78, 127.56, 131.21, 131.74, 132.50, 145.15, 161.08, 165.09, 166.44, 192.89; HRMS: M+, found 338.1530. C21H22O4 requires 338.1518.
Reference: [1] Tetrahedron, 2011, vol. 67, # 29, p. 5346 - 5359
  • 2
  • [ 28448-83-1 ]
  • [ 123-08-0 ]
  • [ 20784-60-5 ]
Reference: [1] Patent: EP1623704, 2006, A1, . Location in patent: Page/Page column 59
  • 3
  • [ 1092462-95-7 ]
  • [ 20784-60-5 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 29, p. 5346 - 5359
  • 4
  • [ 552-41-0 ]
  • [ 20784-60-5 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 29, p. 5346 - 5359
  • 5
  • [ 6515-21-5 ]
  • [ 20784-60-5 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 29, p. 5346 - 5359
  • 6
  • [ 128961-25-1 ]
  • [ 20784-60-5 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 29, p. 5346 - 5359
  • 7
  • [ 123-08-0 ]
  • [ 20784-60-5 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 29, p. 5346 - 5359
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