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[ CAS No. 327-97-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 327-97-9
Chemical Structure| 327-97-9
Structure of 327-97-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 327-97-9 ]

CAS No. :327-97-9 MDL No. :MFCD00003862
Formula : C16H18O9 Boiling Point : -
Linear Structure Formula :- InChI Key :CWVRJTMFETXNAD-JUHZACGLSA-N
M.W : 354.31 Pubchem ID :1794427
Synonyms :
3-O-Caffeoylquinic acid;Heriguard;3transCaffeoylquinic acid;Chlorogenate;3CQA;3Caffeoylquinic acid;3Caffeoylquinate;3(34Dihydroxycinnamoyl)quinic acid;3(34Dihydroxycinnamoyl)quinate;NSC-407296

Calculated chemistry of [ 327-97-9 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 5
Num. H-bond acceptors : 9.0
Num. H-bond donors : 6.0
Molar Refractivity : 83.5
TPSA : 164.75 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : -0.42
Log Po/w (WLOGP) : -0.75
Log Po/w (MLOGP) : -1.05
Log Po/w (SILICOS-IT) : -0.61
Consensus Log Po/w : -0.39

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -1.62
Solubility : 8.5 mg/ml ; 0.024 mol/l
Class : Very soluble
Log S (Ali) : -2.58
Solubility : 0.942 mg/ml ; 0.00266 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.4
Solubility : 894.0 mg/ml ; 2.52 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.16

Safety of [ 327-97-9 ]

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 [ 327-97-9 ]

* 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 [ 327-97-9 ]
  • Downstream synthetic route of [ 327-97-9 ]

[ 327-97-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 342811-68-1 ]
  • [ 327-97-9 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2007, vol. 55, # 26, p. 10605 - 10614
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