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[ CAS No. 54120-64-8 ] 5-Methylisobenzofuran-1(3H)-one

Cat. No.: A330073
Chemical Structure| 54120-64-8
Chemical Structure| 54120-64-8
Structure of 54120-64-8 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $40.00 Inquiry Inquiry
95% 250mg $48.00 Inquiry Inquiry
95% 1g $107.00 Inquiry Inquiry
95% 5g $528.00 Inquiry Inquiry

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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 54120-64-8 ]

CAS No. :54120-64-8 MDL No. :MFCD11505963
Formula : C9H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BXAHGSPNVLQIJJ-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :41013
Synonyms :

Calculated chemistry of [ 54120-64-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.73
TPSA : 26.3 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 1.9 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 7.3 mg/ml ; 0.0493 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.169 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 54120-64-8 ]

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:
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