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[ CAS No. 6971-51-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6971-51-3
Chemical Structure| 6971-51-3
Structure of 6971-51-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6971-51-3 ]

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Product Details of [ 6971-51-3 ]

CAS No. :6971-51-3 MDL No. :MFCD00004637
Formula : C8H10O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IIGNZLVHOZEOPV-UHFFFAOYSA-N
M.W : 138.16 Pubchem ID :81437
Synonyms :

Calculated chemistry of [ 6971-51-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.06
TPSA : 29.46 ?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 : No
Log Kp (skin permeation) : -9.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : -3.61
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.27
Solubility : 2550.0 mg/ml ; 18.4 mol/l
Class : Highly soluble
Log S (Ali) : 3.58
Solubility : 521000.0 mg/ml ; 3770.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.654 mg/ml ; 0.00473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 6971-51-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6971-51-3 ]

* 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.

  • Downstream synthetic route of [ 6971-51-3 ]
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