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[ CAS No. 59648-14-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59648-14-5
Chemical Structure| 59648-14-5
Structure of 59648-14-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 59648-14-5 ]

CAS No. :59648-14-5 MDL No. :MFCD06742784
Formula : C6H4N2O4 Boiling Point : No data available
Linear Structure Formula :N2C4H2(CO2H)2 InChI Key :YRTBTTMXMPXJBB-UHFFFAOYSA-N
M.W : 168.11 Pubchem ID :6417081
Synonyms :

Calculated chemistry of [ 59648-14-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.95
TPSA : 100.38 ?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) : -8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.12
Log Po/w (XLOGP3) : -1.1
Log Po/w (WLOGP) : -0.13
Log Po/w (MLOGP) : -0.71
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : -0.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.43
Solubility : 62.9 mg/ml ; 0.374 mol/l
Class : Very soluble
Log S (Ali) : -0.52
Solubility : 51.0 mg/ml ; 0.304 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 68.0 mg/ml ; 0.405 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 59648-14-5 ]

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