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[ CAS No. 3327-22-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3327-22-8
Chemical Structure| 3327-22-8
Structure of 3327-22-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3327-22-8 ]

CAS No. :3327-22-8 MDL No. :MFCD00055655
Formula : C6H15Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :CSPHGSFZFWKVDL-UHFFFAOYSA-M
M.W : 188.10 Pubchem ID :18732
Synonyms :
(3-Chloro-2-hydroxypropyl)trimethylammonium chloride
Chemical Name :3-Chloro-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride(65% in water)

Calculated chemistry of [ 3327-22-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.14
TPSA : 20.23 ?2

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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.81
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : -2.7
Log Po/w (MLOGP) : -2.39
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : -1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 6.38 mg/ml ; 0.0339 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 16.2 mg/ml ; 0.086 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.98
Solubility : 1.97 mg/ml ; 0.0105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 3327-22-8 ]

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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