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[ CAS No. 86718-08-3 ] {[proInfo.proName]}

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Chemical Structure| 86718-08-3
Chemical Structure| 86718-08-3
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Product Details of [ 86718-08-3 ]

CAS No. :86718-08-3 MDL No. :MFCD02682059
Formula : C10H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :SRQXVPAXMMIUFH-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :2776486
Synonyms :

Calculated chemistry of [ 86718-08-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.69
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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.13 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (Ali) : -1.17
Solubility : 11.8 mg/ml ; 0.0676 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.308 mg/ml ; 0.00177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 86718-08-3 ]

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

Application In Synthesis of [ 86718-08-3 ]

* 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 [ 86718-08-3 ]
  • Downstream synthetic route of [ 86718-08-3 ]

[ 86718-08-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 86718-08-3 ]
  • [ 10040-98-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 1992, vol. 27, # 3, p. 219 - 228
  • 2
  • [ 86718-07-2 ]
  • [ 86718-08-3 ]
YieldReaction ConditionsOperation in experiment
58% With sodium hydroxide In tetrahydrofuran; water To 90 parts of tetrahydrofuran were added 5 parts of lithium aluminum hydride.
Then there was added dropwise (slowly) a solution of 35 parts of ethyl 4(1H-imidazol-1-yl)benzoate in 135 parts of tetrahydrofuran:
temperature rose to 60° C.
Upon completion, stirring was continued first for 1 hour at 60-65° C. and further overnight at room temperature.
While cooling, the reaction mixture was decomposed by the successive dropwise additions of 3 parts of water, 10 parts of a sodium hydroxide solution 50percent and 10 parts of water.
After stirring for a while at room temperature, the precipitate was filtered off and washed with benzene.
The filtrate was dried, filtered and evaporated.
The residue was crystallized from 4-methyl-2-pentanone.
The product was filtered off, washed with 2,2'-oxybispropane and dried, yielding 16.2 parts (58percent) of 4-(1H-imidazol-1-yl)-benzenemethanol; mp. 124.7° C. (intermediate 19).
Reference: [1] European Journal of Medicinal Chemistry, 1992, vol. 27, # 3, p. 219 - 228
[2] Tetrahedron, 2002, vol. 58, # 17, p. 3361 - 3370
[3] Patent: US5238953, 1993, A,
[4] Patent: US4962115, 1990, A,
  • 3
  • [ 288-32-4 ]
  • [ 873-75-6 ]
  • [ 86718-08-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 10, p. 1631 - 1636
[2] Synthesis, 2010, # 9, p. 1505 - 1511
[3] Green Chemistry, 2012, vol. 14, # 5, p. 1268 - 1271
  • 4
  • [ 10040-98-9 ]
  • [ 86718-08-3 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 9, p. 2278 - 2281
  • 5
  • [ 101184-08-1 ]
  • [ 86718-08-3 ]
YieldReaction ConditionsOperation in experiment
98% With lithium aluminium tetrahydride In tetrahydrofuran; water EXAMPLE 228
1-(Hydroxymethyl)-4-(1H-imidazol-1-yl)benzene
To a mixture of 4-(1H-imidazol-1-yl)benzoic acid methyl ester (prepared as described in U.S. Pat. No. 4,804,662) (1.5 g) in THF (25 ml) at -15° C. was added a solution of 1M LAH/THF (10.4) ml).
The mixture was stirred for 1/2 hour and allowed to warm to room temperature.
The reaction was quenched by addition of water (0.5 ml), and then diluted with methanol (50 ml) and filtered.
Concentration of the filtrate yielded 1.2 g (98percent) of 1-(hydroxymethyl)-4-(1H-imidazol-1-yl)-benzene.
Reference: [1] Patent: US5206240, 1993, A,
  • 6
  • [ 288-32-4 ]
  • [ 18282-51-4 ]
  • [ 86718-08-3 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 5, p. 2200 - 2202
  • 7
  • [ 451-46-7 ]
  • [ 86718-08-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 1992, vol. 27, # 3, p. 219 - 228
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