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[ CAS No. 1073-06-9 ] {[proInfo.proName]}

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Chemical Structure| 1073-06-9
Chemical Structure| 1073-06-9
Structure of 1073-06-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1073-06-9 ]

CAS No. :1073-06-9 MDL No. :MFCD00000326
Formula : C6H4BrF Boiling Point : No data available
Linear Structure Formula :- InChI Key :QDFKKJYEIFBEFC-UHFFFAOYSA-N
M.W : 175.00 Pubchem ID :14082
Synonyms :

Calculated chemistry of [ 1073-06-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.1
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0838 mg/ml ; 0.000479 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.459 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0522 mg/ml ; 0.000299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 1073-06-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1073-06-9 ]

* 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 [ 1073-06-9 ]
  • Downstream synthetic route of [ 1073-06-9 ]

[ 1073-06-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1073-06-9 ]
  • [ 67-64-1 ]
  • [ 1737-19-5 ]
Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 14, p. 5194 - 5197
  • 2
  • [ 1073-06-9 ]
  • [ 40503-87-5 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17023 - 17026,4
[2] Journal of the American Chemical Society, 2012, vol. 134, # 41, p. 17023 - 17026
[3] Journal of the American Chemical Society, 2012, vol. 134, # 49, p. 20208 - 20208
[4] Patent: WO2014/140279, 2014, A1,
[5] Patent: CN107573212, 2018, A,
  • 3
  • [ 123-75-1 ]
  • [ 1073-06-9 ]
  • [ 219928-13-9 ]
YieldReaction ConditionsOperation in experiment
70% With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 7 h; To a solution of 1-bromo-3-fluorobenzene (250 mg, 1.429 mmol) in DMF (Volume: 5 mL) was added pyrrolidine (122 mg, 1.714 mmol) followed by K2C03 (395 mg, 2.86 mmol) and heated to 100 °C for 7 h. The reaction was diluted with 50 mL DCM and 50 mL water. The organic layer was separated, washed with water (2x20 mL), dried (MgSO4) and concentrated under reduced pressure. The crude product was purified by silica gel chromatography eluting with 10-50percent ethyl acetate:hexanes to afford the desired product 62 (226 mg, 1.000 mmol, 70percent yield). 1H NMR (500 MHz, CD3OD) : 7.02 (t, J= 8.0 Hz, 1H), 6.68 (dd, J= 8.0 Hz, J= 1.0 Hz, 1H), 6.65 (t, J= 2.0 Hz, 1H), 6.48 (dd, J= 8.5 Hz, J= 2.5 Hz, 1H), 3.23 (t, J= 6.5 Hz, 4H), 2.01 (quintet, J=3.5 Hz, 4H)
Reference: [1] Patent: WO2015/27160, 2015, A2, . Location in patent: Paragraph 0247
  • 4
  • [ 1073-06-9 ]
  • [ 360575-29-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 12, p. 2998 - 3001
  • 5
  • [ 1073-06-9 ]
  • [ 325152-98-5 ]
Reference: [1] Tetrahedron Asymmetry, 2011, vol. 22, # 3, p. 329 - 337
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