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[ CAS No. 490-46-0 ] {[proInfo.proName]}

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Chemical Structure| 490-46-0
Chemical Structure| 490-46-0
Structure of 490-46-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 490-46-0 ]

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Product Details of [ 490-46-0 ]

CAS No. :490-46-0 MDL No. :MFCD00075648
Formula : C15H14O6 Boiling Point : -
Linear Structure Formula :C9H9O3C6H5OO2 InChI Key :PFTAWBLQPZVEMU-UKRRQHHQSA-N
M.W : 290.27 Pubchem ID :72276
Synonyms :
(-)-Epicatechol;NSC 81161;l-Epicatechol;l-Acacatechin;(2R,3R)-(-)-Epicatechin;Epicatechol;(?)-Epicatechin;L-Epicatechin;Epicatechin
Chemical Name :(2R,3R)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol

Calculated chemistry of [ 490-46-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 74.33
TPSA : 110.38 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.36
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.74 mg/ml ; 0.00598 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.66 mg/ml ; 0.00572 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 2.09 mg/ml ; 0.00719 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.5

Safety of [ 490-46-0 ]

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 [ 490-46-0 ]

* 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 [ 490-46-0 ]

[ 490-46-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 82916-01-6 ]
  • [ 863-03-6 ]
  • [ 490-46-0 ]
  • 2
  • [ 863-03-6 ]
  • [ 621-54-5 ]
  • [ 31129-95-0 ]
  • [ 31129-94-9 ]
  • [ 490-46-0 ]
  • 3
  • [ 863-03-6 ]
  • (-)-(2R,3R,4R)-3,4,5,7,3',4'-hexahydroxyflavan [ No CAS ]
  • [ 490-46-0 ]
  • 4
  • [ 863-03-6 ]
  • [ 490-46-0 ]
  • theaflavate B [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide;herseradish peroxidase; In acetone; for 0.75h;pH 5.0;Phosphate citrate buffer; Enzymatic reaction; EC (0.5 g) and ECG (0.5 g) were dissolved in a mixture of acetone-pH 5.0 phosphate citrate buffer (1:10, v/v, 50 mL), which contained 2 mg horseradish peroxidase. While being stirred, 2.0 mL of 3.13% H2O2 was added four times during 45 minutes. The reaction mixture was extracted by ethyl acetate (50 mL×3). After concentration, the residue was subjected to Sephadex LH 20 column eluted with acetone-water solvent system (45%). 200 mg theaflavate B was obtained. [0100] 1H NMR (CD3OD, 600 MHz): deltaH 8.26 1H s, 7.88 1H s, 7.59 1H s, 6.87 1H dd, J=1.8, 7.8 Hz, 6.86 1H d, J=1.8 Hz, 6.55 1H d, J=7.8 Hz, 6.16 1H d, J=2.4 Hz, 6.08 1H d, J=2.4, 6.05 1H d, J=2.4 Hz, 5.98 1H, d, J=2.4 Hz, 5.66 1H brs, 5.46 1H brs, 5.08 1H s, 4.14 1H brs, 3.34 dd, J=4.8, 16.8 Hz, 3.21 dd, J=4.8, 16.8 Hz, 3.17 dd, J=3.6, 16.2 Hz, 2.88 d, J=16.8; 13C NMR (CD3OD, 150 MHz): deltaC 186.4, 167.8, 158.3, 158.0, 157.9, 157.7, 157.4, 157.1, 154.9, 151.8, 149.5, 146.3, 146.0, 134.8, 132.3, 131.3, 126.5, 124.4, 123.7, 122.4, 119.2, 116.3, 115.8, 114.4, 100.7, 99.5, 97.2, 97.1, 96.6, 96.5, 78.1, 77.0, 72.1, 66.7, 30.0, 26.7 ppm.
  • 5
  • [ 3081-61-6 ]
  • [ 490-46-0 ]
  • C21H23NO7 [ No CAS ]
  • C21H23NO7 [ No CAS ]
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