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[ CAS No. 143982-54-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 143982-54-1
Chemical Structure| 143982-54-1
Chemical Structure| 143982-54-1
Structure of 143982-54-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 143982-54-1 ]

CAS No. :143982-54-1 MDL No. :MFCD05864806
Formula : C10H9BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MPILHKPXTMEIMG-UHFFFAOYSA-N
M.W : 269.10 Pubchem ID :15152339
Synonyms :

Calculated chemistry of [ 143982-54-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.98
TPSA : 43.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0373 mg/ml ; 0.000138 mol/l
Class : Soluble
Log S (Ali) : -3.93
Solubility : 0.0314 mg/ml ; 0.000117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.102 mg/ml ; 0.00038 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.27

Safety of [ 143982-54-1 ]

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 [ 143982-54-1 ]

* 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 [ 143982-54-1 ]
  • Downstream synthetic route of [ 143982-54-1 ]

[ 143982-54-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 637-81-0 ]
  • [ 59938-40-8 ]
  • [ 143982-54-1 ]
  • [ 143982-53-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1992, vol. 29, # 4, p. 691 - 697
  • 2
  • [ 143982-35-8 ]
  • [ 143982-54-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1992, vol. 29, # 4, p. 691 - 697
  • 3
  • [ 143982-52-9 ]
  • [ 143982-54-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1992, vol. 29, # 4, p. 691 - 697
  • 4
  • [ 504-29-0 ]
  • [ 143982-54-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 5, p. 1870 - 1873
  • 5
  • [ 70-23-5 ]
  • [ 143982-54-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 5, p. 1870 - 1873
  • 6
  • [ 38922-77-9 ]
  • [ 143982-54-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 5, p. 1870 - 1873
  • 7
  • [ 504-29-0 ]
  • [ 70-23-5 ]
  • [ 143982-54-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2015, vol. 51, # 5, p. 1509 - 1515
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