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[ CAS No. 2613-34-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2613-34-5
Chemical Structure| 2613-34-5
Structure of 2613-34-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2613-34-5 ]

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Product Details of [ 2613-34-5 ]

CAS No. :2613-34-5 MDL No. :MFCD00042200
Formula : C6H4ClF2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :BNTNWQPIBPBJOO-UHFFFAOYSA-N
M.W : 163.55 Pubchem ID :223089
Synonyms :

Calculated chemistry of [ 2613-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.77
TPSA : 26.02 ?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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.409 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.929 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.102 mg/ml ; 0.000627 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 2613-34-5 ]

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

Application In Synthesis of [ 2613-34-5 ]

* 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 [ 2613-34-5 ]

[ 2613-34-5 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 2613-34-5 ]
  • [ 2268-00-0 ]
  • 2
  • [ 2613-34-5 ]
  • [ 407-25-0 ]
  • [ 170098-82-5 ]
  • 3
  • [ 2613-34-5 ]
  • [ 105-53-3 ]
  • N-(3-Chloro-2,4-difluoro-phenyl)-malonamic acid ethyl ester [ No CAS ]
  • 5
  • [ 2613-34-5 ]
  • [ 201849-12-9 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; In N-methyl-acetamide; hexane; water; 18.9 g of N-bromosuccinimide was gradually added to a stirred solution of 17.4 g of <strong>[2613-34-5]3-chloro-2,4-difluoroaniline</strong> in 150 cm3 of dry dimethylformamide, cooled to a temperature in the region of -20 C., while this temperature was maintained. After stirring for 1 hour, the temperature was brought to the region of 20 C. and then the mixture was concentrated under reduced pressure (5 kPa), at a temperature in the region of 60 C. The residue obtained was supplemented with 400 cm3 of hexane and 200 cm3 of water. The mixture was stirred and the aqueous phase decanted off. The latter was extracted three times with successively 200, 200, and 100 cm3 of hexane. The extracts were combined, washed twice with 200 cm3 of water and twice with 200 cm3 of a saturated aqueous sodium chloride solution. After drying over magnesium sulphate, the organic solution was concentrated under reduced pressure (5 kPa) at a temperature in the region of 40 C. 19.2 g of 2-bromo-5-chloro-4,6-difluoroaniline was obtained in the form of a white solid, which melted at 62 C. 3-Chloro-2,4-difluoroaniline was prepared in the following manner:
  • 6
  • [ 3847-58-3 ]
  • [ 2613-34-5 ]
YieldReaction ConditionsOperation in experiment
57% Comparative Example 3 Comparative Example 2 is repeated with 90 mg of catalyst and 14.8 g of 3-chloro-2,4-difluoronitrobenzene. The duration of the reaction is 400 min. The degree of conversion of the nitrated derivative is 100%. The 3-chloro-2,4-difluoroaniline yield is 57%. The remainder is still composed of the same by-products as in Comparative Examples 1 and 2.
  • 13
  • [ 2613-34-5 ]
  • 8-chloro-9-[4-(4-chloro-3-fluoro-phenyl)-piperazin-1-yl]-7-fluoro-4-methyl-1-oxo-1,4-dihydro-benzo[<i>f</i>][1,7]naphthyridine-2-carboxylic acid [ No CAS ]
  • 14
  • [ 2613-34-5 ]
  • 8-chloro-7-fluoro-9-[4-(3-fluoro-4-methyl-phenyl)-piperazin-1-yl]-4-methyl-1-oxo-1,4-dihydro-benzo[<i>f</i>][1,7]naphthyridine-2-carboxylic acid [ No CAS ]
  • 16
  • [ 2613-34-5 ]
  • 8-chloro-9-[4-(4-chloro-3-fluoro-phenyl)-piperazin-1-yl]-7-fluoro-4-methyl-1-oxo-1,4-dihydro-benzo[<i>f</i>][1,7]naphthyridine-2-carboxylic acid ethyl ester [ No CAS ]
  • 17
  • [ 2613-34-5 ]
  • 8-chloro-9-fluoro-7-[4-(3-fluoro-4-methyl-phenyl)-piperazin-1-yl]-4-methyl-1-oxo-1,4-dihydro-benzo[<i>f</i>][1,7]naphthyridine-2-carboxylic acid ethyl ester [ No CAS ]
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