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[ CAS No. 6567-35-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6567-35-7
Chemical Structure| 6567-35-7
Chemical Structure| 6567-35-7
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Product Details of [ 6567-35-7 ]

CAS No. :6567-35-7 MDL No. :MFCD07368611
Formula : C4H2BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YNIMFLBFJCGBQK-UHFFFAOYSA-N
M.W : 191.97 Pubchem ID :327716
Synonyms :

Calculated chemistry of [ 6567-35-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.16
TPSA : 63.33 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.32 mg/ml ; 0.00687 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.27 mg/ml ; 0.00663 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.47
Solubility : 6.55 mg/ml ; 0.0341 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 6567-35-7 ]

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 [ 6567-35-7 ]

* 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 [ 6567-35-7 ]
  • Downstream synthetic route of [ 6567-35-7 ]

[ 6567-35-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 105174-97-8 ]
  • [ 6567-35-7 ]
Reference: [1] Patent: US4772719, 1988, A,
[2] Patent: WO2005/26149, 2005, A1, . Location in patent: Page/Page column 105-106
  • 2
  • [ 1392517-50-8 ]
  • [ 6567-35-7 ]
Reference: [1] Patent: US2012/202856, 2012, A1, . Location in patent: Page/Page column 44
  • 3
  • [ 25742-00-1 ]
  • [ 6567-35-7 ]
Reference: [1] Patent: US5284957, 1994, A,
  • 4
  • [ 25742-00-1 ]
  • [ 6567-35-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 11, p. 2232 - 2244
  • 5
  • [ 6567-35-7 ]
  • [ 100-51-6 ]
  • [ 2552-54-7 ]
Reference: [1] Tetrahedron Letters, 1965, p. 2081 - 2084
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