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[ CAS No. 873-49-4 ] {[proInfo.proName]}

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Chemical Structure| 873-49-4
Chemical Structure| 873-49-4
Structure of 873-49-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 873-49-4 ]

CAS No. :873-49-4 MDL No. :MFCD00001275
Formula : C9H10 Boiling Point : -
Linear Structure Formula :- InChI Key :VFSFCYAQBIPUSL-UHFFFAOYSA-N
M.W : 118.18 Pubchem ID :70112
Synonyms :

Calculated chemistry of [ 873-49-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.91
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 3.78
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.103 mg/ml ; 0.000871 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.134 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.134 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 873-49-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:3295
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 873-49-4 ]

* 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 [ 873-49-4 ]
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