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[ CAS No. 399-00-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 399-00-8
Chemical Structure| 399-00-8
Chemical Structure| 399-00-8
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Product Details of [ 399-00-8 ]

CAS No. :399-00-8 MDL No. :MFCD06739493
Formula : C7H4BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QKTZGVUIYFBODQ-UHFFFAOYSA-N
M.W : 219.01 Pubchem ID :7172128
Synonyms :

Calculated chemistry of [ 399-00-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.51
TPSA : 37.3 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.205 mg/ml ; 0.000936 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.352 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.269 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 399-00-8 ]

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 [ 399-00-8 ]

* 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 [ 399-00-8 ]

[ 399-00-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 348-28-7 ]
  • [ 399-00-8 ]
YieldReaction ConditionsOperation in experiment
100% With bromine In chloroform at 20℃; for 40 h; Bromine (14.1 g, 88.3 mmol) in chloroform (25 mL) was added over a 10 minute period to a round bottom flask containing 4-fluoro-2-hydroxybenzaldehyde (13.6 g, 97.1 mmol) in chloroform (68 mL). This mixture was stirred at room temperature for 16 hours, and additional bromine (14.1 g) was added. The mixture was stirred for an additional 24 hours at room temperature. The mixture was then washed with 30percent aqueous sodium thiosulfate solution (2 X) to discharge the color, water, and then dried over sodium sulfate. The organics were concentrated under reduced pressure to give 5-bromo-4-fluoro-2- hydroxybenzaldehyde (21.3 g, 100percent).
Reference: [1] Patent: WO2012/40641, 2012, A2, . Location in patent: Page/Page column 135; 136
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 12, p. 3163 - 3179
[3] Patent: US6642222, 2003, B2,
[4] Patent: US6593335, 2003, B1,
[5] Patent: WO2013/91096, 2013, A1, . Location in patent: Page/Page column 37
[6] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 878 - 902
[7] Journal of Medicinal Chemistry, 2017, vol. 60, # 2, p. 627 - 640
  • 2
  • [ 77771-02-9 ]
  • [ 399-00-8 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 23, p. 6280 - 6283
  • 3
  • [ 372-20-3 ]
  • [ 399-00-8 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 2276
[2] Journal of the Chemical Society, 1929, p. 1639
[3] Patent: WO2013/91096, 2013, A1,
[4] Journal of Medicinal Chemistry, 2014, vol. 57, # 3, p. 878 - 902
[5] Journal of Medicinal Chemistry, 2017, vol. 60, # 2, p. 627 - 640
  • 4
  • [ 67-66-3 ]
  • [ 372-20-3 ]
  • [ 7726-95-6 ]
  • [ 399-00-8 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 2276
[2] Journal of the Chemical Society, 1929, p. 1639
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