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[ CAS No. 102308-43-0 ] {[proInfo.proName]}

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Chemical Structure| 102308-43-0
Chemical Structure| 102308-43-0
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Product Details of [ 102308-43-0 ]

CAS No. :102308-43-0 MDL No. :MFCD06412577
Formula : C8H5BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MACJSJRQNWAGJM-UHFFFAOYSA-N
M.W : 213.03 Pubchem ID :11593715
Synonyms :

Calculated chemistry of [ 102308-43-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.47
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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 1.97
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.301 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.28 mg/ml ; 0.00602 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0781 mg/ml ; 0.000366 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 102308-43-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 102308-43-0 ]

* 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 [ 102308-43-0 ]
  • Downstream synthetic route of [ 102308-43-0 ]

[ 102308-43-0 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 99548-54-6 ]
  • [ 102308-43-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 4, p. 1408 - 1412
[2] Patent: WO2011/134468, 2011, A1, . Location in patent: Page/Page column 56
  • 2
  • [ 59434-19-4 ]
  • [ 102308-43-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 2010, vol. 45, # 5, p. 1941 - 1946
[2] Bulletin de la Societe Scientifique de Bretagne, 1951, vol. 26, p. Sonderheft 5, S. 7, 96[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1952, vol. 235, p. 962
  • 3
  • [ 82-73-5 ]
  • [ 102308-43-0 ]
  • [ 105694-44-8 ]
Reference: [1] Canadian Journal of Chemistry, 1987, vol. 65, p. 1214 - 1217
[2] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
[3] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
  • 4
  • [ 99548-54-6 ]
  • [ 102308-43-0 ]
  • [ 914220-72-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 16, p. 6112 - 6121
  • 5
  • [ 76006-33-2 ]
  • [ 102308-43-0 ]
  • [ 61794-96-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 14, p. 2644 - 2649
  • 6
  • [ 82-73-5 ]
  • [ 102308-43-0 ]
  • [ 105694-44-8 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
  • 7
  • [ 76006-33-2 ]
  • [ 102308-43-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 4, p. 1408 - 1412
[2] Patent: WO2011/134468, 2011, A1,
  • 8
  • [ 526-75-0 ]
  • [ 102308-43-0 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
[2] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
  • 9
  • [ 576-23-8 ]
  • [ 102308-43-0 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
[2] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
  • 10
  • [ 116-69-8 ]
  • [ 102308-43-0 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
[2] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
  • 11
  • [ 87-41-2 ]
  • [ 102308-43-0 ]
Reference: [1] Bulletin de la Societe Scientifique de Bretagne, 1951, vol. 26, p. Sonderheft 5, S. 7, 96[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1952, vol. 235, p. 962
  • 12
  • [ 6296-53-3 ]
  • [ 102308-43-0 ]
Reference: [1] Bulletin de la Societe Scientifique de Bretagne, 1951, vol. 26, p. Sonderheft 5, S. 7, 96[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1952, vol. 235, p. 962
  • 13
  • [ 65399-18-0 ]
  • [ 102308-43-0 ]
Reference: [1] Bulletin de la Societe Scientifique de Bretagne, 1951, vol. 26, p. Sonderheft 5, S. 7, 96[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1952, vol. 235, p. 962
  • 14
  • [ 103260-67-9 ]
  • [ 102308-43-0 ]
Reference: [1] Bulletin de la Societe Scientifique de Bretagne, 1951, vol. 26, p. Sonderheft 5, S. 7, 96[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1952, vol. 235, p. 962
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