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[ CAS No. 496-73-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 496-73-1
Chemical Structure| 496-73-1
Structure of 496-73-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 496-73-1 ]

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Product Details of [ 496-73-1 ]

CAS No. :496-73-1 MDL No. :MFCD00016452
Formula : C7H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FNYDIAAMUCQQDE-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :10333
Synonyms :

Calculated chemistry of [ 496-73-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.45
TPSA : 40.46 ?2

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 : Yes
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 0.894 mg/ml ; 0.0072 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 0.957 mg/ml ; 0.00771 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.59
Solubility : 3.19 mg/ml ; 0.0257 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 496-73-1 ]

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 [ 496-73-1 ]

* 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 [ 496-73-1 ]

[ 496-73-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 496-73-1 ]
  • [ 39489-67-3 ]
  • [ 1532534-18-1 ]
  • 2
  • [ 496-73-1 ]
  • [ 39489-67-3 ]
  • C15H14BrNO3*ClH [ No CAS ]
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