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[ CAS No. 7664-66-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7664-66-6
Chemical Structure| 7664-66-6
Chemical Structure| 7664-66-6
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Product Details of [ 7664-66-6 ]

CAS No. :7664-66-6 MDL No. :MFCD00059188
Formula : C9H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :MLNFMFAMNBGAQT-UHFFFAOYSA-N
M.W : 151.21 Pubchem ID :82112
Synonyms :

Calculated chemistry of [ 7664-66-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.95
TPSA : 35.25 Ų

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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.487 mg/ml ; 0.00322 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.325 mg/ml ; 0.00215 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.394 mg/ml ; 0.00261 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 7664-66-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7664-66-6 ]

* 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 [ 7664-66-6 ]
  • Downstream synthetic route of [ 7664-66-6 ]

[ 7664-66-6 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 123-30-8 ]
  • [ 75-26-3 ]
  • [ 7664-66-6 ]
YieldReaction ConditionsOperation in experiment
62% With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 24 h; General procedure: These syntheses were carried out in one step as per De Marco et al. [24] Aminophenol (92 mmol) and a suspension of NaH in mineral oil (275 mmol NaH) were suspended in dry DMF (100 mL). The corresponding alkylbromide (137 mmol) was added dropwise and the mixture was then stirred for 24 h at room temperature. The reaction was quenched by adding 400 mL of distilled water and the aqueous layer was extracted with 3 × 150 mL of ethyl acetate. Collected organic layers were dried over anhydrous Na2SO4 and concentrated in vacuo. Pure product was obtained by distillation under reduced pressure.
Reference: [1] Molecules, 2015, vol. 20, # 6, p. 9767 - 9787
[2] Journal of Medicinal Chemistry, 2007, vol. 50, # 20, p. 4898 - 4908
[3] Molecules, 2018, vol. 23, # 7,
  • 2
  • [ 683-60-3 ]
  • [ 106-47-8 ]
  • [ 7664-66-6 ]
YieldReaction ConditionsOperation in experiment
71% With hemicucurbituril supported [Bmim]Cl In toluene for 10 h; Reflux General procedure: A mixture of aryl halide (1 mmol) and sodium alkoxide(3.0 mmol) was refluxed in the presence of 200 mg ofHmCucSILP catalyst in toluene (5 mL) for an appropriatetime as indicated in Table 2. After completion of thereaction, the reaction mixture was filtered and solvent wasevaporated in vacuo to give the crude product, which waspurified by column chromatography over silica gel usinghexane/EtOAc as the eluent.
Reference: [1] Catalysis Letters, 2016, vol. 146, # 12, p. 2485 - 2494
  • 3
  • [ 683-60-3 ]
  • [ 106-40-1 ]
  • [ 7664-66-6 ]
YieldReaction ConditionsOperation in experiment
73% With hemicucurbituril supported [Bmim]Cl In toluene for 9 h; Reflux General procedure: A mixture of aryl halide (1 mmol) and sodium alkoxide(3.0 mmol) was refluxed in the presence of 200 mg ofHmCucSILP catalyst in toluene (5 mL) for an appropriatetime as indicated in Table 2. After completion of thereaction, the reaction mixture was filtered and solvent wasevaporated in vacuo to give the crude product, which waspurified by column chromatography over silica gel usinghexane/EtOAc as the eluent.
Reference: [1] Catalysis Letters, 2016, vol. 146, # 12, p. 2485 - 2494
  • 4
  • [ 683-60-3 ]
  • [ 540-37-4 ]
  • [ 7664-66-6 ]
YieldReaction ConditionsOperation in experiment
74% With hemicucurbituril supported [Bmim]Cl In toluene for 10 h; Reflux General procedure: A mixture of aryl halide (1 mmol) and sodium alkoxide(3.0 mmol) was refluxed in the presence of 200 mg ofHmCucSILP catalyst in toluene (5 mL) for an appropriatetime as indicated in Table 2. After completion of thereaction, the reaction mixture was filtered and solvent wasevaporated in vacuo to give the crude product, which waspurified by column chromatography over silica gel usinghexane/EtOAc as the eluent.
Reference: [1] Catalysis Letters, 2016, vol. 146, # 12, p. 2485 - 2494
  • 5
  • [ 26455-31-2 ]
  • [ 7664-66-6 ]
Reference: [1] Org.Synth.Coll.Vol.III<1955>140,
[2] Patent: WO2013/149997, 2013, A1, . Location in patent: Page/Page column 43
  • 6
  • [ 73010-54-5 ]
  • [ 7664-66-6 ]
  • [ 104-94-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5520 - 5524
  • 7
  • [ 100-17-4 ]
  • [ 67-63-0 ]
  • [ 7664-66-6 ]
  • [ 123-30-8 ]
  • [ 104-94-9 ]
Reference: [1] Chemistry Letters, 1982, p. 1259 - 1262
  • 8
  • [ 123-31-9 ]
  • [ 7664-66-6 ]
  • [ 104-94-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5520 - 5524
  • 9
  • [ 7495-77-4 ]
  • [ 7664-66-6 ]
  • [ 104-94-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5520 - 5524
  • 10
  • [ 622-62-8 ]
  • [ 7664-66-6 ]
  • [ 104-94-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5520 - 5524
  • 11
  • [ 150-76-5 ]
  • [ 7664-66-6 ]
  • [ 104-94-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 24, p. 5520 - 5524
  • 12
  • [ 100-17-4 ]
  • [ 26455-31-2 ]
  • [ 7664-66-6 ]
  • [ 104-94-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1987, # 1, p. 99 - 102
  • 13
  • [ 7146-61-4 ]
  • [ 7664-66-6 ]
Reference: [1] Helvetica Chimica Acta, 1951, vol. 34, p. 278,282
  • 14
  • [ 103-90-2 ]
  • [ 7664-66-6 ]
Reference: [1] Helvetica Chimica Acta, 1951, vol. 34, p. 278,282
  • 15
  • [ 117855-65-9 ]
  • [ 3040-44-6 ]
  • [ 7664-66-6 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1989, vol. 54, # 7, p. 1846 - 1853
  • 16
  • [ 100-17-4 ]
  • [ 67-63-0 ]
  • [ 26455-31-2 ]
  • [ 7664-66-6 ]
  • [ 104-94-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1987, # 1, p. 99 - 102
  • 17
  • [ 1693-39-6 ]
  • [ 75-26-3 ]
  • [ 7664-66-6 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 1581,1583[2] Errata, 1957,
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