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[ CAS No. 2437-16-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2437-16-3
Chemical Structure| 2437-16-3
Chemical Structure| 2437-16-3
Structure of 2437-16-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2437-16-3 ]

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Product Details of [ 2437-16-3 ]

CAS No. :2437-16-3 MDL No. :MFCD11870759
Formula : C11H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NYYMNZLORMNCKK-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :75531
Synonyms :

Calculated chemistry of [ 2437-16-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.93
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.12 mg/ml ; 0.000638 mol/l
Class : Soluble
Log S (Ali) : -3.6
Solubility : 0.047 mg/ml ; 0.00025 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.252 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2437-16-3 ]

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 [ 2437-16-3 ]

* 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 [ 2437-16-3 ]
  • Downstream synthetic route of [ 2437-16-3 ]

[ 2437-16-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 186581-53-3 ]
  • [ 2437-16-3 ]
  • [ 91307-40-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 17, p. 5580 - 5588
  • 2
  • [ 67-56-1 ]
  • [ 2437-16-3 ]
  • [ 91307-40-3 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 234,237
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