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[ CAS No. 33973-59-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33973-59-0
Chemical Structure| 33973-59-0
Structure of 33973-59-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 33973-59-0 ]

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Product Details of [ 33973-59-0 ]

CAS No. :33973-59-0 MDL No. :MFCD00012768
Formula : C9H18ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZXNWYMNKYXUZGM-UHFFFAOYSA-N
M.W : 191.70 Pubchem ID :94452
Synonyms :
Chemical Name :Triacetonamine Hydrochloride

Calculated chemistry of [ 33973-59-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.22
TPSA : 29.1 ?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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.76 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 6.05 mg/ml ; 0.0316 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.365 mg/ml ; 0.00191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 33973-59-0 ]

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