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[ CAS No. 375369-14-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 375369-14-5
Chemical Structure| 375369-14-5
Chemical Structure| 375369-14-5
Structure of 375369-14-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 375369-14-5 ]

CAS No. :375369-14-5 MDL No. :MFCD03092891
Formula : C7H4BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :YXVFVHLEIBLKCA-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :17902800
Synonyms :

Calculated chemistry of [ 375369-14-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.71
TPSA : 26.03 Ų

Pharmacokinetics

GI absorption : High
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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.134 mg/ml ; 0.000676 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.681 mg/ml ; 0.00344 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0336 mg/ml ; 0.000169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 375369-14-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 375369-14-5 ]

* 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 [ 375369-14-5 ]
  • Downstream synthetic route of [ 375369-14-5 ]

[ 375369-14-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 38191-34-3 ]
  • [ 149-73-5 ]
  • [ 375369-14-5 ]
YieldReaction ConditionsOperation in experiment
93% at 80℃; for 1 h; Inert atmosphere A mixture of 2-amino-5-bromophenol (1.0 g, 5.34 mmol), p-toluene sulphonic acid (100 mg, 0.581 mmol) and trimethoxymethane (6 mL) was stirred at 80 oC under N2 for 1 h, and concentrated in vacuo. The residue was purified by silica gel column chromatography (PE/EA = 9:1) to afford 6-bromobenzo[d]oxazole (980 mg, 93percent) as a brown solid. LC-MS m/z: no mass. tR = 1.73 min.
Reference: [1] Patent: WO2017/176961, 2017, A1, . Location in patent: Paragraph 00510
  • 2
  • [ 38191-34-3 ]
  • [ 122-51-0 ]
  • [ 375369-14-5 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 81, p. 15059 - 15062
[2] Journal of Organic Chemistry, 2016, vol. 81, # 23, p. 11743 - 11750
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