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[ CAS No. 60547-92-4 ] 4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid

Cat. No.: A202613
Chemical Structure| 60547-92-4
Chemical Structure| 60547-92-4
Structure of 60547-92-4 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 60547-92-4 ]

CAS No. :60547-92-4 MDL No. :MFCD04114356
Formula : C15H13NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :VTHHRADLOLKTLD-UHFFFAOYSA-N
M.W : 303.27 Pubchem ID :10859633
Synonyms :

Calculated chemistry of [ 60547-92-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 79.69
TPSA : 101.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 0.67
Consensus Log Po/w : 1.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.111 mg/ml ; 0.000367 mol/l
Class : Soluble
Log S (Ali) : -4.5
Solubility : 0.00967 mg/ml ; 0.0000319 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0357 mg/ml ; 0.000118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.71

Safety of [ 60547-92-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 60547-92-4 ]

* 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 [ 60547-92-4 ]
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