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[ CAS No. 1546171-82-7 ] {[proInfo.proName]}

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Chemical Structure| 1546171-82-7
Chemical Structure| 1546171-82-7
Structure of 1546171-82-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1546171-82-7 ]

CAS No. :1546171-82-7 MDL No. :MFCD29037436
Formula : C10H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VKVZQKDFQSFGGL-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :84013820
Synonyms :

Calculated chemistry of [ 1546171-82-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.22
TPSA : 53.09 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.445 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.367 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.159 mg/ml ; 0.00091 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 1546171-82-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1546171-82-7 ]

* 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.

  • Downstream synthetic route of [ 1546171-82-7 ]
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