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[ CAS No. 26287-69-4 ] {[proInfo.proName]}

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Chemical Structure| 26287-69-4
Chemical Structure| 26287-69-4
Structure of 26287-69-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 26287-69-4 ]

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Product Details of [ 26287-69-4 ]

CAS No. :26287-69-4 MDL No. :MFCD02683606
Formula : C9H12N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :DRTQHJPVMGBUCF-PSQAKQOGSA-N
M.W : 244.20 Pubchem ID :466466
Synonyms :

Calculated chemistry of [ 26287-69-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 54.27
TPSA : 124.78 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : -1.98
Log Po/w (WLOGP) : -3.18
Log Po/w (MLOGP) : -2.24
Log Po/w (SILICOS-IT) : -1.39
Consensus Log Po/w : -1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.24
Solubility : 142.0 mg/ml ; 0.581 mol/l
Class : Very soluble
Log S (Ali) : -0.12
Solubility : 187.0 mg/ml ; 0.764 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.74
Solubility : 1350.0 mg/ml ; 5.55 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.76

Safety of [ 26287-69-4 ]

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