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[ CAS No. 480-18-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 480-18-2
Chemical Structure| 480-18-2
Structure of 480-18-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 480-18-2 ]

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Product Details of [ 480-18-2 ]

CAS No. :480-18-2 MDL No. :MFCD15146487
Formula : C15H12O7 Boiling Point : -
Linear Structure Formula :- InChI Key :CXQWRCVTCMQVQX-LSDHHAIUSA-N
M.W : 304.25 Pubchem ID :439533
Synonyms :
(+)-Dihydroquercetin;Dihydroquercetin;Catechin hydrate;Lavitol;Lariksin;Taxifoliol;(+)-Taxifolin

Calculated chemistry of [ 480-18-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 1
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 74.76
TPSA : 127.45 Ų

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) : -7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.71
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.662 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.186 mg/ml ; 0.000612 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.03
Solubility : 2.87 mg/ml ; 0.00942 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.51

Safety of [ 480-18-2 ]

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 [ 480-18-2 ]

* 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 [ 480-18-2 ]
  • Downstream synthetic route of [ 480-18-2 ]

[ 480-18-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 480-18-2 ]
  • [ 855-97-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1003 - 1006
  • 2
  • [ 458-35-5 ]
  • [ 480-18-2 ]
  • [ 22888-70-6 ]
  • [ 20649-42-7 ]
  • [ 22888-70-6 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 15, p. 7594 - 7600
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