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[ CAS No. 28659-87-2 ] {[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+
3d Animation Molecule Structure of 28659-87-2
Chemical Structure| 28659-87-2
Chemical Structure| 28659-87-2
Structure of 28659-87-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28659-87-2 ]

CAS No. :28659-87-2 MDL No. :MFCD00211265
Formula : C6H11BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NNFDHJQLIFECSR-YFKPBYRVSA-N
M.W : 195.05 Pubchem ID :12697061
Synonyms :

Calculated chemistry of [ 28659-87-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.6
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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 1.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.977 mg/ml ; 0.00501 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.371 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.39
Solubility : 8.02 mg/ml ; 0.0411 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 28659-87-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 UN#:3265
Hazard Statements:H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 28659-87-2 ]

* 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 [ 28659-87-2 ]
  • Downstream synthetic route of [ 28659-87-2 ]

[ 28659-87-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 328-39-2 ]
  • [ 28659-87-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 6, p. 959 - 971
[2] Chemische Berichte, 1906, vol. 39, p. 2930
[3] Synthetic Communications, 2013, vol. 43, # 5, p. 735 - 743
[4] Journal of the American Chemical Society, 2014, vol. 136, # 51, p. 17869 - 17881
[5] European Journal of Medicinal Chemistry, 2018, vol. 152, p. 542 - 559
  • 2
  • [ 61-90-5 ]
  • [ 28659-87-2 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 491
[2] Patent: WO2005/75471, 2005, A2, . Location in patent: Page/Page column 150-151
[3] Patent: US6194451, 2001, B1,
[4] Journal of the American Chemical Society, 2014, vol. 136, # 51, p. 17869 - 17881
  • 3
  • [ 328-38-1 ]
  • [ 28659-87-2 ]
Reference: [1] Patent: US4596675, 1986, A,
[2] Patent: EP1098871, 2003, B1,
[3] Patent: US5594006, 1997, A,
  • 4
  • [ 10203-58-4 ]
  • [ 28659-87-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 263 - 273
  • 5
  • [ 4361-06-2 ]
  • [ 28659-87-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 263 - 273
  • 6
  • [ 646-07-1 ]
  • [ 28659-87-2 ]
Reference: [1] Org.Synth.Coll.Vol.III<1955>523,
[2] Chemische Berichte, 1903, vol. 36, p. 2988
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 263 - 273
  • 7
  • [ 5338-45-4 ]
  • [ 28659-87-2 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 2930
  • 8
  • [ 186581-53-3 ]
  • [ 28659-87-2 ]
  • [ 61837-46-5 ]
Reference: [1] Patent: WO2004/22526, 2004, A1, . Location in patent: Page 87
  • 9
  • [ 67-56-1 ]
  • [ 28659-87-2 ]
  • [ 61837-46-5 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 51, p. 17869 - 17881
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