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

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Chemical Structure| 2613-34-5
Chemical Structure| 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 : -
Linear Structure Formula :- InChI Key :BNTNWQPIBPBJOO-UHFFFAOYSA-N
M.W : 163.55 Pubchem ID :223089
Synonyms :

Calculated chemistry of [ 2613-34-5 ]

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 Ų

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:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
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.

  • Upstream synthesis route of [ 2613-34-5 ]
  • Downstream synthetic route of [ 2613-34-5 ]

[ 2613-34-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 36556-48-6 ]
  • [ 2613-34-5 ]
  • [ 367-25-9 ]
YieldReaction ConditionsOperation in experiment
99% With sodium hydroxide In hydrogenchloride; methanol; water Example 7
88 ml of methanol, 44 ml of water, 0.2 g of palladium-on-charcoal containing 10percent Pd and 0.04 mol of 3-chloro-2,4-difluoroaniline are charged to the same reactor as that of Example 6.
A hydrogen pressure is introduced in the reactor, which is heated to 90° C.
The hydrogen pressure is kept constant at 1.9*106 Pa absolute at 90° C.
During the reaction, sodium hydroxide is added in proportion as hydrochloric acid is given off until an amount is reached which is comparable with that used for a corresponding amount of chlorodifluoroaniline in Example 6.
After a period of 3 hours, the degree of conversion of the 3-chloro-2,4-difluoroaniline is 100percent and the 2,4-difluoroaniline yield is 99percent.
The remainder of the conversion product (1percent) is composed of 4-fluoroaniline and of traces of aniline.
Reference: [1] Patent: US5856577, 1999, A,
  • 2
  • [ 3847-58-3 ]
  • [ 2613-34-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 7, p. 1329 - 1331
[2] Patent: US5856577, 1999, A,
  • 3
  • [ 3847-58-3 ]
  • [ 2613-34-5 ]
Reference: [1] Patent: US2002/137741, 2002, A1,
  • 4
  • [ 2613-34-5 ]
  • [ 50408-94-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
[2] Patent: US5514680, 1996, A,
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