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[ CAS No. 73218-79-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 73218-79-8
Chemical Structure| 73218-79-8
Structure of 73218-79-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73218-79-8 ]

CAS No. :73218-79-8 MDL No. :MFCD00135922
Formula : C9H11Cl3N4 Boiling Point : -
Linear Structure Formula :- InChI Key :OTQYGBJVDRBCHC-UHFFFAOYSA-N
M.W : 281.57 Pubchem ID :51763
Synonyms :
ALO 2145;Apraclonidine (hydrochloride);AL0 2145;Apraclonidine hydrochloride

Calculated chemistry of [ 73218-79-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 78.36
TPSA : 62.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.464 mg/ml ; 0.00165 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.715 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0161 mg/ml ; 0.0000571 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.96

Safety of [ 73218-79-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P311 UN#:2811
Hazard Statements:H301+H311+H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 73218-79-8 ]

* 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 [ 73218-79-8 ]
  • Downstream synthetic route of [ 73218-79-8 ]

[ 73218-79-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 66711-21-5 ]
  • [ 73218-79-8 ]
YieldReaction ConditionsOperation in experiment
72.1% With hydrogenchloride In methanol for 2 h; Reflux 2- (2 ', 6'-Dichloro-4'-nitroanilino)-2-imidazoline27.4 g (0.1 mol),Hydrazine hydrate 11.8g (0.2mol),Added methanol 200mL, 5percent palladium carbon 0.3g,Plus heating reaction mixture was stirred for 2h,Cool, hot filtered.The filtrate was added hydrochloric acid 10mL, heated to reflux for 2 hours,Chilled to give a white solid Apraclonidine hydrochloride 20.2, yield 72.1percent
Reference: [1] Patent: CN104557716, 2017, B, . Location in patent: Paragraph 0042; 0043; 0044; 0045; 0046; 0047; 0048-0057
  • 2
  • [ 99-30-9 ]
  • [ 73218-79-8 ]
Reference: [1] Patent: CN104557716, 2017, B,
  • 3
  • [ 70106-94-4 ]
  • [ 73218-79-8 ]
Reference: [1] Patent: CN104557716, 2017, B,
  • 4
  • [ 73218-65-2 ]
  • [ 73218-79-8 ]
Reference: [1] Patent: CN104557716, 2017, B,
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