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[ CAS No. 6153-44-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6153-44-2
Chemical Structure| 6153-44-2
Structure of 6153-44-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6153-44-2 ]

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Product Details of [ 6153-44-2 ]

CAS No. :6153-44-2 MDL No. :MFCD00127824
Formula : C6H6N2O4 Boiling Point : -
Linear Structure Formula :CH3OCOC4H3N2O2 InChI Key :UUTDWTOZAWFKFW-UHFFFAOYSA-N
M.W : 170.12 Pubchem ID :80257
Synonyms :

Calculated chemistry of [ 6153-44-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.96
TPSA : 92.02 ?2

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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : -1.15
Log Po/w (MLOGP) : -0.66
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 5.02 mg/ml ; 0.0295 mol/l
Class : Very soluble
Log S (Ali) : -2.14
Solubility : 1.24 mg/ml ; 0.00729 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.54
Solubility : 4.93 mg/ml ; 0.029 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 6153-44-2 ]

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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