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[ CAS No. 23030-65-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23030-65-1
Chemical Structure| 23030-65-1
Chemical Structure| 23030-65-1
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Product Details of [ 23030-65-1 ]

CAS No. :23030-65-1 MDL No. :MFCD18452273
Formula : C7H5BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YNEPNZYQQQVSNM-UHFFFAOYSA-N
M.W : 217.02 Pubchem ID :360922
Synonyms :

Calculated chemistry of [ 23030-65-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.06
TPSA : 43.37 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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 3.29 mg/ml ; 0.0152 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 5.28 mg/ml ; 0.0243 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.81
Solubility : 3.33 mg/ml ; 0.0153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.07

Safety of [ 23030-65-1 ]

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

Application In Synthesis of [ 23030-65-1 ]

* 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 [ 23030-65-1 ]
  • Downstream synthetic route of [ 23030-65-1 ]

[ 23030-65-1 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 174769-28-9 ]
  • [ 23030-65-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 23, p. 4643 - 4653
[2] European Journal of Organic Chemistry, 2009, # 13, p. 2130 - 2140
[3] Patent: US5476933, 1995, A,
  • 2
  • [ 20129-11-7 ]
  • [ 23030-65-1 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 39, p. 6899 - 6902
[2] Journal of Organic Chemistry, 2010, vol. 75, # 17, p. 6023 - 6026
  • 3
  • [ 17715-69-4 ]
  • [ 23030-65-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 31, p. 7468 - 7479
  • 4
  • [ 52783-67-2 ]
  • [ 23030-65-1 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 42, p. 5125 - 5128
  • 5
  • [ 154377-22-7 ]
  • [ 23030-65-1 ]
Reference: [1] Helvetica Chimica Acta, 1993, vol. 76, # 8, p. 2942 - 2950
  • 6
  • [ 824-46-4 ]
  • [ 23030-65-1 ]
Reference: [1] Journal of Chemical Research, Synopses, 1995, # 6, p. 244 - 245
[2] Journal of Medicinal Chemistry, 1996, vol. 39, # 23, p. 4643 - 4653
  • 7
  • [ 130333-46-9 ]
  • [ 23030-65-1 ]
Reference: [1] Helvetica Chimica Acta, 1993, vol. 76, # 8, p. 2942 - 2950
  • 8
  • [ 37895-73-1 ]
  • [ 26884-57-1 ]
  • [ 2563-26-0 ]
  • [ 23030-65-1 ]
  • [ 854872-30-3 ]
Reference: [1] Russian Journal of Organic Chemistry, 1994, vol. 30, # 12, p. 1946 - 1980[2] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 12, p. 1847 - 1881
  • 9
  • [ 17715-69-4 ]
  • [ 24988-36-1 ]
  • [ 23030-65-1 ]
Reference: [1] Journal of the Chemical Society, 1958, p. 4569,4573
[2] Journal of the Chemical Society, 1958, p. 4569,4573
  • 10
  • [ 51072-66-3 ]
  • [ 23030-65-1 ]
Reference: [1] Russian Journal of Organic Chemistry, 1994, vol. 30, # 12, p. 1946 - 1980[2] Zhurnal Organicheskoi Khimii, 1994, vol. 30, # 12, p. 1847 - 1881
  • 11
  • [ 20129-11-7 ]
  • [ 3117-03-1 ]
  • [ 23030-65-1 ]
Reference: [1] Journal of the Chemical Society, 1958, p. 4569,4573
  • 12
  • [ 60632-40-8 ]
  • [ 23030-65-1 ]
Reference: [1] Journal of the Chemical Society [Section] C: Organic, 1969, vol. <C>, p. 1353 - 1358
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