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[ CAS No. 1003709-39-4 ] {[proInfo.proName]}

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Chemical Structure| 1003709-39-4
Chemical Structure| 1003709-39-4
Structure of 1003709-39-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1003709-39-4 ]

CAS No. :1003709-39-4 MDL No. :MFCD09263434
Formula : C8H6BrFO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UVSGTNJGIMPLAM-UHFFFAOYSA-N
M.W : 233.03 Pubchem ID :45073546
Synonyms :

Calculated chemistry of [ 1003709-39-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.03
TPSA : 37.3 ?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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.138 mg/ml ; 0.000593 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.216 mg/ml ; 0.000928 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.118 mg/ml ; 0.000505 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1003709-39-4 ]

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 [ 1003709-39-4 ]

* 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.

  • Downstream synthetic route of [ 1003709-39-4 ]

[ 1003709-39-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1003709-39-4 ]
  • [ 1610472-28-0 ]
  • 2
  • [ 1003709-39-4 ]
  • [ 1610472-53-1 ]
YieldReaction ConditionsOperation in experiment
74% With N-Bromosuccinimide; dibenzoyl peroxide; In acetonitrile; for 4.0h;Reflux; A mixture of 2-bromo-4-fluoro-5-methyl-benzoic acid (0.5 g, 2.14 mmol), N-bromosuccinimide (381 mg, 2.15 mmol) and benzoyl peroxide (10 mg, 0.04 mmol) in CH3CN (10 mL) was heated at reflux for 4 h. The reaction mixture was cooled to 0 C and 5% aqueous Na2S203 was added. The CH3CN was evaporated and the residue was extracted with EtOAc (3 x 100 mL). The combined organic phases were dried (Na2S04), filtered, and evaporated. The residue was purified by chromatography (silica gel, 2-20% EtOAc/hexane) to give 2-bromo-5-bromomethyl- 4-fluoro-benzoic acid (500 mg, 74%). MS calcd. for C8H6Br2F02 [(M-H) ] 309, obsd. 308.6.
  • 3
  • [ 1003709-39-4 ]
  • [ 1610472-54-2 ]
  • 4
  • [ 1003709-39-4 ]
  • [ 1610472-55-3 ]
  • 5
  • [ 1003709-39-4 ]
  • [ 1610472-56-4 ]
  • 6
  • [ 916792-17-1 ]
  • [ 1003709-39-4 ]
YieldReaction ConditionsOperation in experiment
93% With sodium chlorite; potassium dihydrogenphosphate; aminosulfonic acid; In 1,4-dioxane; water; at 20.0℃; A mixture of 2-bromo-4-fluoro-5-methyl-benzaldehyde (available from 3B Scientific Corporation, 1840 Industrial Drive, Suite 160, LibertyviUe, IL 60048, USA; 1.0 g, 4.61 mmol), sulfamic acid (2.68 g, 27.65 mmol), sodium chlorite (539 mg, 6 mmol) and KH2P04 (7.52 g, 55.3 mmol) in 50% aqueous dioxane (96 mL) was stirred at room temperature overnight. The reaction mixture was concentrated, and water (20 mL) was added. The resulting mixture was extracted with EtOAc (3 x 250 mL). The combined organic layers were dried (Na2S04), filtered, and evaporated to give 2-bromo-4-fluoro-5-methyl-benzoic acid (1.0 g, 93%) as an off-white solid. MS calcd. for C8H7BrF02 [(M-H) ] 231, obsd. 231.0.
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