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[ CAS No. 39061-97-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39061-97-7
Chemical Structure| 39061-97-7
Structure of 39061-97-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 39061-97-7 ]

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Product Details of [ 39061-97-7 ]

CAS No. :39061-97-7 MDL No. :MFCD07369246
Formula : C9H5ClN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZRFUZDDJSQVQBY-UHFFFAOYSA-N
M.W : 208.60 Pubchem ID :11275808
Synonyms :

Calculated chemistry of [ 39061-97-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.58
TPSA : 58.71 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.113 mg/ml ; 0.000543 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.061 mg/ml ; 0.000292 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0412 mg/ml ; 0.000198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 39061-97-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39061-97-7 ]

* 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.

  • Downstream synthetic route of [ 39061-97-7 ]

[ 39061-97-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 392331-66-7 ]
  • [ 39061-97-7 ]
  • [ 879514-18-8 ]
YieldReaction ConditionsOperation in experiment
82% With triethylamine; In dichloromethane; for 2h;Heating / reflux; To a solution of tert-butyl 4-(aminomethyl)-4-hydroxypiperidme-l -carboxylate (78.4 mmol, prepared as described above) in dichloromethane (300 mL) was added triethylamine (11 mL, 79 mmol) and 4-chloro-3-nitroquinoline (12.7 g, 61.2 mmol). The mixture was stirred at rt for 1 h, then heated at reflux for 1 h. The solution was transferred to a separatory funnel and extracted with water (100 mL). The organic layer was isolated and upon standing a precipitate formed. The solid was isolated by filtration and washed with dichloromethane and water and dried. Additional solid precipitated from the mother liquor and was isolated. The two yellow solids were combined and dried to yield tert- butyl 4-hydroxy-4-[(3-nitroqumolin-4-yl)amino]methyl}piperidine4 ^ (20.23 g, 82%).
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Technical Information

Historical Records

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[ 39061-97-7 ]

Imiquimod Related Intermediates

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2,4-Dichloro-3-nitroquinoline

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4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline

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[ 6630-33-7 ]

o-Bromobenzaldehyde

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1-Isobutyl-1H-imidazo[4,5-c]quinoline

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[ 50332-66-6 ]

3-Nitroquinolin-4-ol

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