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Chemistry
Organic Building Blocks
Aryls
4-Amino-3-bromobenzonitrile
Chemistry
Organic Building Blocks
Aryls
Amines Bromides Fluorinated Building Blocks Nitriles Benzene Compounds

[ CAS No. 50397-74-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50397-74-5
Chemical Structure| 50397-74-5
Structure of 50397-74-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 50397-74-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 50397-74-5 ]

SDS Specification
Alternatived Products of [ 50397-74-5 ]

Product Details of [ 50397-74-5 ]

CAS No. :50397-74-5 MDL No. :MFCD01861386
Formula : C7H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :POESQIHWIIWNJL-UHFFFAOYSA-N
M.W : 197.03 Pubchem ID :1515279
Synonyms :

Calculated chemistry of [ 50397-74-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.26
TPSA : 49.81 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 : Yes
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.562 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 0.966 mg/ml ; 0.0049 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.206 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 50397-74-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50397-74-5 ]

* 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 [ 50397-74-5 ]
  • Downstream synthetic route of [ 50397-74-5 ]

[ 50397-74-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 873-74-5 ]
  • [ 50397-74-5 ]
Reference： [1] Synthetic Communications, 2010, vol. 40, # 21, p. 3226 - 3232
[2] Tetrahedron Letters, 2000, vol. 41, # 13, p. 2083 - 2085
[3] Journal of the Chilean Chemical Society, 2011, vol. 56, # 4, p. 863 - 865
[4] Journal of the Iranian Chemical Society, 2012, vol. 9, # 3, p. 321 - 326
[5] Tetrahedron Letters, 2007, vol. 48, # 7, p. 1255 - 1259
[6] Journal of Medicinal Chemistry, 2005, vol. 48, # 18, p. 5823 - 5836
[7] Journal of the Chemical Society, 1956, p. 368,370
[8] Chemistry Letters, 2003, vol. 32, # 2, p. 114 - 115
[9] Advanced Synthesis and Catalysis, 2008, vol. 350, # 13, p. 2052 - 2058
[10] Journal of the American Chemical Society, 2011, vol. 133, # 18, p. 6868 - 6870
[11] Chemistry - A European Journal, 2011, vol. 17, # 49, p. 13665 - 13669
[12] Angewandte Chemie - International Edition, 2012, vol. 51, # 8, p. 1958 - 1961
[13] Synthesis (Germany), 2013, vol. 45, # 11, p. 1497 - 1504
[14] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 23, p. 6363 - 6369
[15] Advanced Synthesis and Catalysis, 2017, vol. 359, # 7, p. 1144 - 1151
[16] Chinese Journal of Chemistry, 2018, vol. 36, # 9, p. 815 - 818
  • 2
  • [ 143321-91-9 ]
  • [ 1099-45-2 ]
  • [ 50397-74-5 ]
Reference： [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 14, p. 2059 - 2063
  • 3
  • [ 619-72-7 ]
  • [ 50397-74-5 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 23, p. 6363 - 6369
  • 4
  • [ 75-15-0 ]
  • [ 50397-74-5 ]
  • [ 315228-79-6 ]
Reference： [1] Organic Letters, 2011, vol. 13, # 12, p. 3202 - 3205
  • 5
  • [ 50397-74-5 ]
  • [ 1000577-94-5 ]
Reference： [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 5, p. 888 - 890
[2] Angewandte Chemie - International Edition, 2012, vol. 51, # 8, p. 1958 - 1961

Tags: 50397-74-5 synthesis path| 50397-74-5 SDS| 50397-74-5 COA| 50397-74-5 purity| 50397-74-5 application| 50397-74-5 NMR| 50397-74-5 COA| 50397-74-5 structure

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