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[ CAS No. 611-99-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 611-99-4
Chemical Structure| 611-99-4
Structure of 611-99-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 611-99-4 ]

CAS No. :611-99-4 MDL No. :MFCD00002358
Formula : C13H10O3 Boiling Point : -
Linear Structure Formula :OC(C6H4OH)2 InChI Key :RXNYJUSEXLAVNQ-UHFFFAOYSA-N
M.W : 214.22 Pubchem ID :69150
Synonyms :

Calculated chemistry of [ 611-99-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.36
TPSA : 57.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.108 mg/ml ; 0.000503 mol/l
Class : Soluble
Log S (Ali) : -3.57
Solubility : 0.0575 mg/ml ; 0.000268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0408 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 611-99-4 ]

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 [ 611-99-4 ]

* 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 [ 611-99-4 ]
  • Downstream synthetic route of [ 611-99-4 ]

[ 611-99-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1698-53-9 ]
  • [ 611-99-4 ]
  • [ 1698-60-8 ]
YieldReaction ConditionsOperation in experiment
91.1% With ammonia In water EXAMPLE 5
Preparation of 4-amino-5-chloro-1-phenylpyridazin-6-one (chloridazon) using 4,4'-dihydroxybenzophenone as catalyst
In a 250 ml stirring autoclave, 100 parts of water, 70 parts (1.03 mol) of 25percent strength ammonia, 12 parts (0.05 mol) of 4,5-dichloro-1-phenylpyridazin-6-one (purity: 99.7percent) and 10.7 parts (0.05 mol) of 4,4'-dihydroxybenzophenone were stirred at 130° C. for 8 hours.
The pressure rose steadily to about 4.5 bar.
After stirring overnight, the autoclave was depressurized to atmospheric pressure, with the excess ammonia being stripped off.
After cooling to room temperature, the precipitated solid was filtered off, washed with water and dried at 50° C. in a vacuum drying oven.
This gave 10.2 parts of 4-amino-5-chloro-1-phenylpyridazin-6-one having a purity of 98.9percent; this corresponds to a yield of 91.1percent of theory.
The pH of the filtrate was adjusted to 1.5 using 60percent strength sulfuric acid and the precipitated 4,4'-dihydroxybenzophenone was filtered off, washed with water and dried.
This gave 10.9 parts of 4,4'-dihydroxybenzophenone having a purity of 98.3percent; this corresponds to 100percent of the amount of catalyst used.
Reference： [1] Patent: US6538135, 2003, B1,
  • 2
  • [ 1698-53-9 ]
  • [ 611-99-4 ]
  • [ 1698-60-8 ]
Reference： [1] Patent: US6538135, 2003, B1,
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