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[ CAS No. 3475-21-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3475-21-6
Chemical Structure| 3475-21-6
Chemical Structure| 3475-21-6
Structure of 3475-21-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3475-21-6 ]

CAS No. :3475-21-6 MDL No. :MFCD00087695
Formula : C12H11N Boiling Point : -
Linear Structure Formula :C6H5C5H3NCH3 InChI Key :WWMRJCUZPJJWBC-UHFFFAOYSA-N
M.W : 169.22 Pubchem ID :77026
Synonyms :

Calculated chemistry of [ 3475-21-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.64
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 3.53
Consensus Log Po/w : 2.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0809 mg/ml ; 0.000478 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.262 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.92
Solubility : 0.00203 mg/ml ; 0.000012 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 3475-21-6 ]

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 [ 3475-21-6 ]

* 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 [ 3475-21-6 ]
  • Downstream synthetic route of [ 3475-21-6 ]

[ 3475-21-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 3475-21-6 ]
  • [ 55240-51-2 ]
YieldReaction ConditionsOperation in experiment
84% With selenium(IV) oxide In pyridineHeating / reflux 2-phenyl-4-methylpyridine (6 g, 35.4 mmol) and SeO2 (24 g, 216 mmol) were refluxed in pyridine (100 ml) overnight under argon. The mixture was then filtered through celite while hot. The Celite filter cake was rinsed with pyridine (3x50 ml) and the resulting filtrate evaporated to dryness. The solid thus obtained was triturated in water (200 ml) and filtered off. The resulting brown solid was suspended in a mixture of water (150 ml) and MeOH (200 ml) and made basic by addition of an aqueous NaOH solution. The mixture was then filtered over Celite to removed some insoluble materials. The filtrate was then acidified with concentrated HCl. MeOH was evaporated and the formed precipitate was filtered, washed with water, then small portions Of Et2O (3x20 ml) and finally dried to afford 5.9 g (84percent) of the titled compound as a slightly brown solid.
Reference: [1] Patent: WO2007/4113, 2007, A2, . Location in patent: Page/Page column 24
[2] Dalton Transactions, 2012, vol. 41, # 9, p. 2582 - 2591
[3] Annali di Chimica Applicata, 1931, vol. 21, p. 553,556
  • 2
  • [ 108-89-4 ]
  • [ 98-80-6 ]
  • [ 19352-29-5 ]
  • [ 3475-21-6 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 21, p. 5772 - 5775
  • 3
  • [ 122-78-1 ]
  • [ 123-73-9 ]
  • [ 3256-88-0 ]
  • [ 46181-30-0 ]
  • [ 19352-29-5 ]
  • [ 3475-21-6 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1980, vol. 16, # 11, p. 1153 - 1156[2] Khimiya Geterotsiklicheskikh Soedinenii, 1980, vol. 16, # 11, p. 1516 - 1519
  • 4
  • [ 536-74-3 ]
  • [ 123-73-9 ]
  • [ 3256-88-0 ]
  • [ 46181-30-0 ]
  • [ 19352-29-5 ]
  • [ 3475-21-6 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1980, vol. 16, # 11, p. 1153 - 1156[2] Khimiya Geterotsiklicheskikh Soedinenii, 1980, vol. 16, # 11, p. 1516 - 1519
  • 5
  • [ 108-89-4 ]
  • [ 108-86-1 ]
  • [ 19352-29-5 ]
  • [ 3475-21-6 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 37, p. 8065 - 8071
  • 6
  • [ 108-89-4 ]
  • [ 94-36-0 ]
  • [ 1003-67-4 ]
  • [ 19352-29-5 ]
  • [ 3475-21-6 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 23, p. 4911 - 4920
  • 7
  • [ 108-89-4 ]
  • [ 94-36-0 ]
  • [ 19352-29-5 ]
  • [ 92-52-4 ]
  • [ 3475-21-6 ]
  • [ 65-85-0 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 23, p. 4911 - 4920
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