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[ CAS No. 29110-48-3 ] {[proInfo.proName]}

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Chemical Structure| 29110-48-3
Chemical Structure| 29110-48-3
Structure of 29110-48-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29110-48-3 ]

CAS No. :29110-48-3 MDL No. :MFCD00798230
Formula : C9H10Cl3N3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 282.55 Pubchem ID :-
Synonyms :
Guanfacine (hydrochloride);Guanfacine Hydrochloride;Intuniv;Tenex;Guanfacine

Calculated chemistry of [ 29110-48-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 67.31
TPSA : 78.97 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0852 mg/ml ; 0.000302 mol/l
Class : Soluble
Log S (Ali) : -4.36
Solubility : 0.0122 mg/ml ; 0.0000432 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0474 mg/ml ; 0.000168 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.97

Safety of [ 29110-48-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 29110-48-3 ]

* 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 [ 29110-48-3 ]
  • Downstream synthetic route of [ 29110-48-3 ]

[ 29110-48-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 54551-83-6 ]
  • [ 50-01-1 ]
  • [ 29110-48-3 ]
YieldReaction ConditionsOperation in experiment
15% at 20℃; for 30 h; A solution of methyl 2-(2,6-dichlorophenyl)acetate (75 mg, 0.26 mmol) in ethanol (3 mL) was added to a solution of guanidine hydrochloride (25 mg, 0.26 mmol) and sodium ethoxide (6.0 mg of sodium in 2 mL methanol).
The resulting solution was stirred at room temp for 30 h.
The reaction mixture was evaporated and extracted with chloroform/water.
The organic layer was mixed with ethanolic solution to get product as hydrochloric salt.
White Solid (15 mg, 15percent).
1H NMR (dmso-d6, 600 MHz) δ 12.18 (s, 1H), 8.40 (br s, 2H), 8.18 (br s, 2H), 7.51 (d, 2H, J=8.2 Hz), 7.38 (t, 1H, J=7.6 Hz), 4.13 (s, 2H).
13C NMR (150 MHz, dmso-d6) δ 170.91, 154.88, 135.92, 130.67, 130.58, 128.74, 39.34. ESI-HRMS Calc m/z for C9H10Cl2N3O 246.0195 (M+H)+, found 246.0200. HPLC 96.56percent purity tR=19.17 min.
Reference: [1] Patent: US2018/230105, 2018, A1, . Location in patent: Paragraph 0538; 0539
  • 2
  • [ 29110-47-2 ]
  • [ 29110-48-3 ]
YieldReaction ConditionsOperation in experiment
32.6 g With hydrogenchloride In ethanol; water for 0.5 h; The prepared guanfacine crude was dissolved in 700ml 95percent ethanol, the insoluble material was filtered off. Concentrated hydrochloric acid was added to the filtrate until pH = 1, stirring for 30 min. With a rotary evaporator, at 50 ° C, a vacuum of 0.085Mpa, 60percent solvent was concentrated to remove the remaining cooling To 30 ° C, crystallization 3 hours, filtered to give crude guanfacine hydrochloride Compound 53g;The guanfacine hydrochloride crude was dissolved in 550ml of 95percent ethanol, heated to reflux, filtered hot, the filtrate was cooled to 30 , crystallization 2Hour, filtered, dried at 105 for 5 hours to obtain a finished product 32.6 g.
Reference: [1] Patent: CN106831496, 2017, A, . Location in patent: Paragraph 0027; 0028; 0029
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