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[ CAS No. 609-89-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 609-89-2
Chemical Structure| 609-89-2
Structure of 609-89-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 609-89-2 ]

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Product Details of [ 609-89-2 ]

CAS No. :609-89-2 MDL No. :MFCD00007101
Formula : C6H3Cl2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LYPMXMBQPXPNIQ-UHFFFAOYSA-N
M.W : 208.00 Pubchem ID :11871
Synonyms :

Calculated chemistry of [ 609-89-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.31
TPSA : 66.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 0.54
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0485 mg/ml ; 0.000233 mol/l
Class : Soluble
Log S (Ali) : -4.56
Solubility : 0.00573 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.752 mg/ml ; 0.00361 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 609-89-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H315-H317-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 609-89-2 ]

* 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.

  • Downstream synthetic route of [ 609-89-2 ]

[ 609-89-2 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 320-72-9 ]
  • [ 609-89-2 ]
  • 2
  • [ 609-89-2 ]
  • [ 56-81-5 ]
  • [ 773-76-2 ]
  • 3
  • [ 815-58-7 ]
  • [ 609-89-2 ]
  • [ 2224-92-2 ]
  • 4
  • [ 112-96-9 ]
  • [ 609-89-2 ]
  • [ 14571-78-9 ]
  • 5
  • [ 609-89-2 ]
  • [ 621-29-4 ]
  • [ 14571-83-6 ]
  • 6
  • [ 609-89-2 ]
  • [ 104-12-1 ]
  • [ 14571-81-4 ]
  • 7
  • [ 609-89-2 ]
  • [ 3320-83-0 ]
  • [ 14628-75-2 ]
  • 9
  • [ 609-89-2 ]
  • [ 40400-13-3 ]
  • 1,5-Dichloro-2-(2-iodo-benzyloxy)-3-nitro-benzene [ No CAS ]
  • 11
  • [ 609-89-2 ]
  • [ 98279-11-9 ]
YieldReaction ConditionsOperation in experiment
With carbon disulfide; potassium hydroxide;platinum; In ethanol; ethyl acetate; Reference Example 8 5,7-Dichloro-2-mercaptobenzoxazole <strong>[609-89-2]4,6-Dichloro-2-nitrophenol</strong> (5 g) was dissolved in a mixture of ethanol (50 ml) and ethyl acetate (100 ml), and platinum on sulfide carbon (0.5 g) was suspended in the solution under inert gas flow. The hydrogen gas was substituted for the atmosphere at 20C, and the suspension was stirred for about 4 hours. The platinum catalyst was removed from the reaction mixture by filtration, and the resultant solution was added with anhydrous ethanol (100 ml), carbon disulfide (50 ml), and potassium hydroxide (1.6 g) successively, and then the mixture was stirred at 60C for about 1 hour. The reaction mixture was cooled to room temperature, and then the solvent was evaporated under reduced pressure. The resultant residue was diluted with appropriate amounts of ethyl acetate and water. The aqueous layer of the solution was adjusted to pH 5 with concentrated hydrochloric acid. The precipitates were collected by filtration, and dried under reduced pressure to obtain the title compound as white solid (4.7 g). 1H-NMR (CDCl3) δ: 7.09 (1H, m), 7.26 (1H, m)
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