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[ CAS No. 160388-54-5 ] 4-((1H-1,2,4-Triazol-1-yl)methyl)benzoic acid

Cat. No.: A782715
Chemical Structure| 160388-54-5
Chemical Structure| 160388-54-5
Structure of 160388-54-5 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 100mg $43.00 Inquiry Inquiry
97% 250mg $61.00 Inquiry Inquiry
97% 1g $122.00 Inquiry Inquiry

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* Storage: Keep in dark place,Inert atmosphere,Room temperature

* Shipping: Normal

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Product Details of [ 160388-54-5 ]

CAS No. :160388-54-5 MDL No. :MFCD07187900
Formula : C10H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DJXUEFGFCMIONN-UHFFFAOYSA-N
M.W : 203.20 Pubchem ID :3159714
Synonyms :

Calculated chemistry of [ 160388-54-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.73
TPSA : 68.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.5 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 3.64 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.931 mg/ml ; 0.00458 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 160388-54-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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