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[ CAS No. 96-50-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 96-50-4
Chemical Structure| 96-50-4
Structure of 96-50-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 96-50-4 ]

CAS No. :96-50-4 MDL No. :MFCD00005325
Formula : C3H4N2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :RAIPHJJURHTUIC-UHFFFAOYSA-N
M.W : 100.14 Pubchem ID :2155
Synonyms :
2-Aminothiazole;2-Thiazolylamine
Chemical Name :Thiazol-2-amine

Calculated chemistry of [ 96-50-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.52
TPSA : 67.15 Ų

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) : -6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : -0.65
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 0.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.32
Solubility : 4.83 mg/ml ; 0.0482 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 4.42 mg/ml ; 0.0441 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.86
Solubility : 14.0 mg/ml ; 0.139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 96-50-4 ]

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