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[ CAS No. 578-46-1 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 578-46-1
Chemical Structure| 578-46-1
Structure of 578-46-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 578-46-1 ]

CAS No. :578-46-1 MDL No. :MFCD00007814
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :CH3C6H3(NO2)NH2 InChI Key :IGDYNWKWXUCIJB-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :11356
Synonyms :

Calculated chemistry of [ 578-46-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.63
TPSA : 71.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.651 mg/ml ; 0.00428 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.117 mg/ml ; 0.000768 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.47 mg/ml ; 0.0162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 578-46-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P273-P280-P301+P310-P311 UN#:2660
Hazard Statements:H301+H311+H331-H373-H411 Packing Group:
GHS Pictogram:
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