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[ CAS No. 76494-51-4 ] {[proInfo.proName]}

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Chemical Structure| 76494-51-4
Chemical Structure| 76494-51-4
Structure of 76494-51-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 76494-51-4 ]

CAS No. :76494-51-4 MDL No. :MFCD01109103
Formula : C8H13ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :RQKFOGXUTRDQPB-UHFFFAOYSA-N
M.W : 172.66 Pubchem ID :156709
Synonyms :
Chemical Name :2,3,5,6-Tetramethylpyrazine hydrochloride(1:x)

Calculated chemistry of [ 76494-51-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.86
TPSA : 25.78 ?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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.41 mg/ml ; 0.00237 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.969 mg/ml ; 0.00561 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.117 mg/ml ; 0.000676 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 76494-51-4 ]

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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