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[ CAS No. 19241-16-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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3d Animation Molecule Structure of 19241-16-8
Chemical Structure| 19241-16-8
Chemical Structure| 19241-16-8
Structure of 19241-16-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 19241-16-8 ]

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Product Details of [ 19241-16-8 ]

CAS No. :19241-16-8 MDL No. :MFCD00038715
Formula : C9H9NS Boiling Point : -
Linear Structure Formula :- InChI Key :UULUECCNPPJFBU-UHFFFAOYSA-N
M.W : 163.24 Pubchem ID :87976
Synonyms :

Calculated chemistry of [ 19241-16-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.06
TPSA : 44.45 Ų

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) : -4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 4.05
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 3.86
Log Po/w (SILICOS-IT) : 4.38
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0296 mg/ml ; 0.000181 mol/l
Class : Soluble
Log S (Ali) : -4.69
Solubility : 0.00335 mg/ml ; 0.0000205 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0714 mg/ml ; 0.000438 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.73

Safety of [ 19241-16-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 UN#:3265
Hazard Statements:H302-H314-H315-H317-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19241-16-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 19241-16-8 ]
  • Downstream synthetic route of [ 19241-16-8 ]

[ 19241-16-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 19241-16-8 ]
  • [ 156-87-6 ]
  • [ 7361-61-7 ]
Reference: [1] Patent: US5043442, 1991, A,
  • 2
  • [ 19241-16-8 ]
  • [ 156-87-6 ]
  • [ 7361-61-7 ]
YieldReaction ConditionsOperation in experiment
80% With hydrogenchloride In water STR5
2,6-Dimethylphenylisothiocyanate (15.0 g, 0.093 mole) was added to 3-amino-1-propanol (6.9 g, 0.093 mole) in 60 ml of ether, and the mixture was heated to reflux for 0.5 hr.
After the ether was evaporated, 60 ml of concentrated hydrochloric acid was added and refluxing was continued for 0.5 hr.
The cooled reaction mixture was treated with 60 ml of water and filtered.
The filtrate was made basic with dilute sodium hydroxide, and the precipitate was collected by filtration and washed with water.
Recrystallization from ethanol-water (charcoal) gave 16.3 g (80percent) of xylazine, m.p. 136°-138° C. (lit. m.p. 140°-141° C.).
This step was run three times with yields ranging from 80 to 93percent.
Reference: [1] Patent: US4614798, 1986, A,
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