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[ CAS No. 83857-96-9 ] {[proInfo.proName]}

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Chemical Structure| 83857-96-9
Chemical Structure| 83857-96-9
Structure of 83857-96-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 83857-96-9 ]

CAS No. :83857-96-9 MDL No. :MFCD01934396
Formula : C8H11ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :JLVIHQCWASNXCK-UHFFFAOYSA-N
M.W : 186.64 Pubchem ID :55176
Synonyms :

Calculated chemistry of [ 83857-96-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.37
TPSA : 45.75 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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.42 mg/ml ; 0.00225 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.13 mg/ml ; 0.000695 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0738 mg/ml ; 0.000395 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 83857-96-9 ]

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

Application In Synthesis of [ 83857-96-9 ]

* 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 [ 83857-96-9 ]
  • Downstream synthetic route of [ 83857-96-9 ]

[ 83857-96-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 83857-96-9 ]
  • [ 124750-99-8 ]
Reference: [1] Patent: WO2007/133040, 2007, A1,
  • 2
  • [ 83857-96-9 ]
  • [ 589-15-1 ]
  • [ 143722-29-6 ]
YieldReaction ConditionsOperation in experiment
89.9% With potassium carbonate In N,N-dimethyl acetamide; water; toluene EXAMPLE 14
2-n-Butyl-4-chloro-1-p-bromobenzyl-1H-imidazole-5-carboxaldehyde
A mixture of 2-n-butyl-4-chloro-1H-imidazole-5-carboxaldehyde (0.6 m=111.9 g), p-bromobenzylbromide (0.6 m=153.02 g), anhydrous potassium carbonate (0.75 m=103.5 g), and dry N,N-dimethylacetamide (900 mL) was stirred at room temperature for 4 hours.
The mixture was diluted with 1.2L of toluene and 1.8L of water.
After mixing for half an hour, the layers were separated.
The organic layer was washed two more times with 900 mL portions of water, then dried over magnesium sulfate.
The drying agent was removed by filtration and the filtrate was concentrated.
The residual oil was pumped overnight to a weight of 191.71 g (89.9percent yield).
89.9% With potassium carbonate In N,N-dimethyl acetamide; water; toluene EXAMPLE 14
2-n-Butyl-4-chloro-1-p-bromobenzyl-1H-imidazole-5-carboxaldehyde
A mixture of 2-n-butyl-4-chloro-1H-imidazole 5-carboxaldehyde (0.6 m=111.9 g), p-bromobenzylbromide (0.6 m=153.02 g), anhydrous potassium carbonate (0.75 m=103.5 g), and dry N,N-dimethylacetamide (900 mL) was stirred at room temperature for 4 hours.
The mixture was diluted with 1.2 L of toluene and 1.8 L of water.
After mixing for half an hour, the layers were separated.
The organic layer was washed two more times with 900 mL portions of water, then dried over magnesium sulfate.
The drying agent was removed by filtration and the filtrate was concentrated.
The residual oil was pumped overnight to a weight of 191.71 g (89.9percent yield).
Reference: [1] Patent: US5310928, 1994, A,
[2] Patent: US5130439, 1992, A,
  • 3
  • [ 83857-96-9 ]
  • [ 589-15-1 ]
  • [ 143722-29-6 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 21, p. 6391 - 6394
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[ 114772-54-2 ]

4'-(Bromomethyl)-[1,1'-biphenyl]-2-carbonitrile