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[ CAS No. 7087-65-2 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 7087-65-2
Chemical Structure| 7087-65-2
Structure of 7087-65-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7087-65-2 ]

CAS No. :7087-65-2 MDL No. :MFCD09955454
Formula : C6H3BrFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SWXVEPMSQBEVRH-UHFFFAOYSA-N
M.W : 220.00 Pubchem ID :15020157
Synonyms :

Calculated chemistry of [ 7087-65-2 ]

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 : 0.0
Molar Refractivity : 42.92
TPSA : 45.82 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.141 mg/ml ; 0.000642 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.129 mg/ml ; 0.000586 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.266 mg/ml ; 0.00121 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 7087-65-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2810
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7087-65-2 ]

* 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 [ 7087-65-2 ]
  • Downstream synthetic route of [ 7087-65-2 ]

[ 7087-65-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 10472-88-5 ]
  • [ 7087-65-2 ]
YieldReaction ConditionsOperation in experiment
68%
Stage #1: With sulfuric acid; sodium nitrite In ethanol at 0 - 5℃;
Stage #2: With O4S(2-)*2Fe(1+)*7H2O In ethanol for 3 h;
To a solution of 2-27 (702 mg, 3 mmol) in EtOH (3 mL) at 0 °C, was added 6 ml 60percent H2S04 followed by slow addition (in portions) of NaNO2 (414 mg, 6 mmol). Upon reaction completion of the addition, the stirring was continued for lh while the temperature was kept during 0-5 °C. FeSO47H2O (4.38 g, 6 mmol) was then added and the resulting mixture was stirred for another 3h. The mixture was then concentrated, water was added and the resulting aqueous mixture was extracted with DCM (20 mL x 3). The combined organic layers were washed with brine (20 mL), dried over Na2SO4, filtered and concentrated. The resulting residue was purified by prep-TLC and eluted with DCM/MeOH = 60/1 to provide intermediate 2-28 (yellow solid, 448 mg, 68percent yield).
Reference: [1] Patent: WO2016/161145, 2016, A1, . Location in patent: Paragraph 00704
[2] Journal of Antibiotics, 1994, vol. 47, # 12, p. 1456 - 1465
[3] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 23, p. 3397 - 3402
[4] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 11, p. 3243 - 3247
  • 2
  • [ 10472-88-5 ]
  • [ 7087-65-2 ]
Reference: [1] Patent: US5606063, 1997, A,
  • 3
  • [ 10472-88-5 ]
  • [ 7087-65-2 ]
Reference: [1] Patent: US5087640, 1992, A,
  • 4
  • [ 364-78-3 ]
  • [ 7087-65-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 23, p. 3397 - 3402
[2] Journal of Antibiotics, 1994, vol. 47, # 12, p. 1456 - 1465
[3] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 11, p. 3243 - 3247
  • 5
  • [ 7087-65-2 ]
  • [ 14027-75-9 ]
Reference: [1] Journal of Antibiotics, 1994, vol. 47, # 12, p. 1456 - 1465
  • 6
  • [ 7087-65-2 ]
  • [ 544-92-3 ]
  • [ 110882-60-5 ]
Reference: [1] Journal of Antibiotics, 1994, vol. 47, # 12, p. 1456 - 1465
  • 7
  • [ 7087-65-2 ]
  • [ 7439-89-6 ]
  • [ 134168-97-1 ]
Reference: [1] Patent: US5087640, 1992, A,
  • 8
  • [ 7087-65-2 ]
  • [ 134168-97-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 23, p. 3397 - 3402
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