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[ CAS No. 76437-44-0 ] {[proInfo.proName]}

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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| 76437-44-0
Chemical Structure| 76437-44-0
Structure of 76437-44-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76437-44-0 ]

CAS No. :76437-44-0 MDL No. :MFCD07779495
Formula : C7H5BrFNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NBRNHHKYVFAXCZ-UHFFFAOYSA-N
M.W : 234.02 Pubchem ID :12761379
Synonyms :

Calculated chemistry of [ 76437-44-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.06
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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.21 mg/ml ; 0.000897 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.226 mg/ml ; 0.000968 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.112 mg/ml ; 0.000478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 76437-44-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P273-P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H302-H314-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 76437-44-0 ]

* 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 [ 76437-44-0 ]
  • Downstream synthetic route of [ 76437-44-0 ]

[ 76437-44-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 76437-44-0 ]
  • [ 2923-96-8 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 6, p. 1418 - 1421
  • 2
  • [ 446-10-6 ]
  • [ 76437-44-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 401 - 406
[2] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 20, p. 6574 - 6595
[3] Tetrahedron, 1984, vol. 40, # 10, p. 1863 - 1868
[4] Organic Letters, 2011, vol. 13, # 6, p. 1418 - 1421
[5] Patent: US2011/178134, 2011, A1, . Location in patent: Page/Page column 52
[6] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 5, p. 602 - 606
[7] Organic Letters, 2017, vol. 19, # 14, p. 3855 - 3858
  • 3
  • [ 20274-69-5 ]
  • [ 76437-44-0 ]
Reference: [1] Patent: US2011/53947, 2011, A1, . Location in patent: Page/Page column 61
  • 4
  • [ 446-10-6 ]
  • [ 94-36-0 ]
  • [ 76437-44-0 ]
Reference: [1] Patent: US5504095, 1996, A,
  • 5
  • [ 446-10-6 ]
  • [ 100-39-0 ]
  • [ 76437-44-0 ]
Reference: [1] Patent: US4385070, 1983, A,
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