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[ CAS No. 76008-73-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 76008-73-6
Chemical Structure| 76008-73-6
Chemical Structure| 76008-73-6
Structure of 76008-73-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76008-73-6 ]

CAS No. :76008-73-6 MDL No. :MFCD00013635
Formula : C9H8BrClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AMGWDYLEMSMUIO-UHFFFAOYSA-N
M.W : 263.52 Pubchem ID :144749
Synonyms :

Calculated chemistry of [ 76008-73-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.24
TPSA : 26.3 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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.85
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 3.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0239 mg/ml ; 0.0000906 mol/l
Class : Moderately soluble
Log S (Ali) : -4.1
Solubility : 0.021 mg/ml ; 0.0000797 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.0118 mg/ml ; 0.0000448 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 76008-73-6 ]

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

Application In Synthesis of [ 76008-73-6 ]

* 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 [ 76008-73-6 ]
  • Downstream synthetic route of [ 76008-73-6 ]

[ 76008-73-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 24398-88-7 ]
  • [ 76008-73-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 16, p. 4440 - 4444[2] Angew. Chem., 2013, vol. 125, # 16, p. 4536 - 4540,5
  • 2
  • [ 64-17-5 ]
  • [ 21739-92-4 ]
  • [ 76008-73-6 ]
Reference: [1] Chinese Journal of Chemistry, 2011, vol. 29, # 6, p. 1192 - 1198
[2] Journal of the Indian Chemical Society, 1980, vol. 57, # 6, p. 640 - 642
[3] RSC Advances, 2018, vol. 8, # 12, p. 6306 - 6314
  • 3
  • [ 118-91-2 ]
  • [ 76008-73-6 ]
Reference: [1] Journal of the Indian Chemical Society, 1980, vol. 57, # 6, p. 640 - 642
  • 4
  • [ 76008-73-6 ]
  • [ 149965-40-2 ]
Reference: [1] Patent: WO2007/9250, 2007, A1, . Location in patent: Page/Page column 33
  • 5
  • [ 76008-73-6 ]
  • [ 874219-46-2 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 1, p. 328 - 338
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