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[ CAS No. 61034-86-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 61034-86-4
Chemical Structure| 61034-86-4
Chemical Structure| 61034-86-4
Structure of 61034-86-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61034-86-4 ]

CAS No. :61034-86-4 MDL No. :MFCD04115123
Formula : C11H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :PMFMGYSILUCETA-UHFFFAOYSA-N
M.W : 173.21 Pubchem ID :7016493
Synonyms :

Calculated chemistry of [ 61034-86-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.9
TPSA : 25.16 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.51
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.838 mg/ml ; 0.00484 mol/l
Class : Soluble
Log S (Ali) : -1.57
Solubility : 4.62 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.13 mg/ml ; 0.000752 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 61034-86-4 ]

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

Application In Synthesis of [ 61034-86-4 ]

* 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 [ 61034-86-4 ]
  • Downstream synthetic route of [ 61034-86-4 ]

[ 61034-86-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 10333-67-2 ]
  • [ 61034-86-4 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 47, p. 9351 - 9355
[2] European Journal of Organic Chemistry, 2014, vol. 2014, # 10, p. 2084 - 2091
[3] Journal of the American Chemical Society, 2008, vol. 130, # 48, p. 16158 - 16159
[4] Organic and Biomolecular Chemistry, 2009, vol. 7, # 24, p. 5173 - 5183
[5] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 3, p. 1003 - 1005
[6] Journal of Medicinal Chemistry, 1996, vol. 39, # 2, p. 596 - 604
[7] Chemistry Letters, 2002, # 6, p. 624 - 625
[8] Patent: US4758559, 1988, A,
[9] Tetrahedron, 2009, vol. 65, # 24, p. 4703 - 4708
[10] Tetrahedron, 2010, vol. 66, # 1, p. 274 - 277
  • 2
  • [ 78540-08-6 ]
  • [ 61034-86-4 ]
YieldReaction ConditionsOperation in experiment
94%
Stage #1: With Red-Al In toluene at 35 - 45℃; for 1 h;
Stage #2: With hydrogenchloride In water at 0℃;
To a stirred solution of 2-pyrrol-1-yl-benzoic acid ethyl ester (22,2 g ; 103 mmo) in toluene (140 mL) warmed to 35 °C was added gently sodium bis(2-ethoxymethoxy)aluminium hydride in toluene (70percent wt ; 32 mL ; 115 mmol) while the temperature was maintened under 45°C. After one hour of stirring at 45°C, the reaction mixture was cooled to 0°C and was quenched carefully with slow addition of 4N HCl solution and water (75 mL). The resulting organic layer was washed with a saturated solution of sodium bicarbonate (75 mL) and dried over magnesium sulfate. The solvent was removed under vacuum to give compound 03 (Ar = Pyrrol-1-yl ; ortho) as a yellowish oil. Rf = 0.56 (97:3 methylene chloride/methanol); (16.8 g ; 97 mmol ; 94percent).
Reference: [1] Patent: EP1586559, 2005, A1, . Location in patent: Page/Page column 64-65
  • 3
  • [ 78540-08-6 ]
  • [ 61034-86-4 ]
Reference: [1] Patent: US4996217, 1991, A,
  • 4
  • [ 134-20-3 ]
  • [ 61034-86-4 ]
Reference: [1] Chemistry Letters, 2002, # 6, p. 624 - 625
[2] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 3, p. 1003 - 1005
  • 5
  • [ 446-52-6 ]
  • [ 61034-86-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 47, p. 9716 - 9719
  • 6
  • [ 61034-86-4 ]
  • [ 31739-56-7 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 47, p. 9351 - 9355
[2] European Journal of Organic Chemistry, 2014, vol. 2014, # 10, p. 2084 - 2091
[3] Tetrahedron, 2006, vol. 62, # 13, p. 3158 - 3161
[4] Chemistry Letters, 2002, # 6, p. 624 - 625
[5] Tetrahedron, 2009, vol. 65, # 24, p. 4703 - 4708
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