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[ CAS No. 59887-89-7 ] {[proInfo.proName]}

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Chemical Structure| 59887-89-7
Chemical Structure| 59887-89-7
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Product Details of [ 59887-89-7 ]

CAS No. :59887-89-7 MDL No. :MFCD00209371
Formula : C9H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WVJCRTSTRGRJJT-UHFFFAOYSA-N
M.W : 162.14 Pubchem ID :5409279
Synonyms :
7-Hydroxychromone;7-Hydroxy-4-benzopyrone;7-Hydroxy-4-chromone
Chemical Name :7-Hydroxy-4-chromone

Calculated chemistry of [ 59887-89-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.51
TPSA : 50.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.693 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.27 mg/ml ; 0.00786 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.153 mg/ml ; 0.000942 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 59887-89-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 59887-89-7 ]

* 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 [ 59887-89-7 ]
  • Downstream synthetic route of [ 59887-89-7 ]

[ 59887-89-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 59887-89-7 ]
  • [ 74-88-4 ]
  • [ 5751-52-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 2, p. 562 - 572
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