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[ CAS No. 304481-72-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 304481-72-9
Chemical Structure| 304481-72-9
Structure of 304481-72-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 304481-72-9 ]

CAS No. :304481-72-9 MDL No. :MFCD00589939
Formula : C14H11N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :OXONIXZPWKJHMW-CHHVJCJISA-N
M.W : 317.25 Pubchem ID :135781546
Synonyms :
Chemical Name :2,4-Dihydroxy-N'-(2-hydroxy-5-nitrobenzylidene)benzohydrazide

Calculated chemistry of [ 304481-72-9 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 82.5
TPSA : 147.97 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0676 mg/ml ; 0.000213 mol/l
Class : Soluble
Log S (Ali) : -5.64
Solubility : 0.000732 mg/ml ; 0.00000231 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.238 mg/ml ; 0.000752 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.63

Safety of [ 304481-72-9 ]

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