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[ CAS No. 500011-84-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 500011-84-7
Chemical Structure| 500011-84-7
Structure of 500011-84-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 500011-84-7 ]

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Product Details of [ 500011-84-7 ]

CAS No. :500011-84-7 MDL No. :MFCD19442786
Formula : C5H8BrN3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :PYBWMCRVFDXECL-UHFFFAOYSA-N
M.W : 254.11 Pubchem ID :21071281
Synonyms :

Calculated chemistry of [ 500011-84-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.86
TPSA : 63.58 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : -0.9
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.92 mg/ml ; 0.00757 mol/l
Class : Soluble
Log S (Ali) : -1.76
Solubility : 4.44 mg/ml ; 0.0175 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.3
Solubility : 12.6 mg/ml ; 0.0498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.76

Safety of [ 500011-84-7 ]

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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Technical Information

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Related Functional Groups of
[ 500011-84-7 ]

Amines

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Sulfamides

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Related Parent Nucleus of
[ 500011-84-7 ]

Pyrazoles

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N,N-Dimethyl-1H-pyrazole-1-sulfonamide

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