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[ CAS No. 131019-87-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 131019-87-9
Chemical Structure| 131019-87-9
Chemical Structure| 131019-87-9
Structure of 131019-87-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131019-87-9 ]

CAS No. :131019-87-9 MDL No. :MFCD19203441
Formula : C8H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ICWDURLIKIKGLQ-UHFFFAOYSA-N
M.W :136.19 Pubchem ID :9989323
Synonyms :

Calculated chemistry of [ 131019-87-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.12
TPSA : 38.05 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 1.79 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 2.72 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.2 mg/ml ; 0.00147 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 131019-87-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 131019-87-9 ]

* 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 [ 131019-87-9 ]
  • Downstream synthetic route of [ 131019-87-9 ]

[ 131019-87-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 131019-87-9 ]
  • [ 10394-40-8 ]
YieldReaction ConditionsOperation in experiment
57% With formic acid In hydrogenchloride; water STR43
A mixture of 6.60 g of 1-amino-4-methyl-2-(N-methylamino)benzene and a solution of 3.5 ml of formic acid in 50 ml of a 4N HCl was stirred at 100° C. for 3.5 hours.
The reaction solution was concentrated under reduced pressure and water was added to the residue.
After washing with ethyl acetate, the aqueous phase was rendered alkaline with aqueous potassium carbonate followed by extraction with chloroform.
The chloroform layer was washed with saturated sodium chloride solution, dried over anhydrous magnesium sulfate and concentrated under reduced pressure.
The residue was subjected to silica gel column chromatography (40 g).
Elution with ethyl acetate followed by recyrstallization from ethyl acetate-hexane gave 4.01 g (57percent) of 1,6-dimethylbenzimidazole.
Reference: [1] Patent: US4977175, 1990, A,
  • 2
  • [ 65081-42-7 ]
  • [ 131019-87-9 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
[2] Journal of the American Chemical Society, 1998, vol. 120, # 10, p. 2251 - 2255
[3] Heterocycles, 1998, vol. 48, # 7, p. 1347 - 1363
[4] Tetrahedron Letters, 2002, vol. 43, # 41, p. 7303 - 7306
[5] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 6, p. 1455 - 1459
[6] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 21, p. 4790 - 4793
[7] Patent: US4977175, 1990, A,
[8] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 5, p. 1573 - 1576
[9] Patent: WO2008/75196, 2008, A1, . Location in patent: Page/Page column 97; 105
[10] Patent: US2009/192169, 2009, A1, . Location in patent: Page/Page column 57
[11] Patent: US2011/3800, 2011, A1, . Location in patent: Page/Page column 15
[12] Patent: US2011/3801, 2011, A1, . Location in patent: Page/Page column 16
[13] European Journal of Medicinal Chemistry, 2014, vol. 78, p. 35 - 42
  • 3
  • [ 446-34-4 ]
  • [ 131019-87-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 21, p. 4790 - 4793
[2] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 6, p. 1455 - 1459
[3] Tetrahedron Letters, 2002, vol. 43, # 41, p. 7303 - 7306
  • 4
  • [ 537-92-8 ]
  • [ 131019-87-9 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
  • 5
  • [ 578-46-1 ]
  • [ 131019-87-9 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
  • 6
  • [ 343617-23-2 ]
  • [ 131019-87-9 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
  • 7
  • [ 854639-67-1 ]
  • [ 131019-87-9 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170
  • 8
  • [ 496-72-0 ]
  • [ 616-38-6 ]
  • [ 131019-87-9 ]
  • [ 39513-19-4 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 9, p. 1641 - 1643
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