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[ CAS No. 610-38-8 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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3d Animation Molecule Structure of 610-38-8
Chemical Structure| 610-38-8
Chemical Structure| 610-38-8
Structure of 610-38-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 610-38-8 ]

CAS No. :610-38-8 MDL No. :MFCD00474634
Formula : C6H3BrN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XNXZZFQZGVFMAN-UHFFFAOYSA-N
M.W : 247.00 Pubchem ID :61152
Synonyms :

Calculated chemistry of [ 610-38-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.79
TPSA : 91.64 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : -1.71
Consensus Log Po/w : 1.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.252 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -3.8
Solubility : 0.0391 mg/ml ; 0.000158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.02
Solubility : 2.38 mg/ml ; 0.00964 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 610-38-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P260-P264-P273-P280-P284-P301+P310 UN#:2811
Hazard Statements:H300-H310-H330-H373-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 610-38-8 ]

* 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 [ 610-38-8 ]
  • Downstream synthetic route of [ 610-38-8 ]

[ 610-38-8 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 64-18-6 ]
  • [ 610-38-8 ]
  • [ 4887-88-1 ]
Reference: [1] ChemSusChem, 2015, vol. 8, # 18, p. 3029 - 3035
  • 2
  • [ 610-38-8 ]
  • [ 141-52-6 ]
  • [ 57279-70-6 ]
Reference: [1] Antimicrobial Agents and Chemotherapy, 2003, vol. 47, # 7, p. 2223 - 2230
[2] Patent: WO2005/33065, 2005, A1, . Location in patent: Page/Page column 41
[3] Gazzetta Chimica Italiana, 1936, vol. 66, p. 675,683
  • 3
  • [ 610-38-8 ]
  • [ 917-58-8 ]
  • [ 57279-70-6 ]
Reference: [1] Gazzetta Chimica Italiana, 1936, vol. 66, p. 675,683
  • 4
  • [ 875-51-4 ]
  • [ 610-38-8 ]
YieldReaction ConditionsOperation in experiment
76% at 0 - 50℃; To a cold solution of trifluoroacetic acid (25 mL) at 0° C. was added compound 8 (4.96 g, 22.96 mmol). After being stirred for 10 minutes, a solution of 33percent hydrogen peroxide (13.75 mL, 133 mmol) was added, and the mixture was stirred at room temperature for 0.5 h, followed by stirring at 50° C. for 2 h. The mixture was poured into ice water, and the solid obtained was filtered and washed with cold water to get the titled compound 24. Yield: 76percent, yellow solid. 1H NMR (500 MHz, CDCl3) δ 7.85-7.92 (m, 2H, H-5, H-6), 8.04 (br. s, 1H, H-3). I3C NMR (125.7 MHz, CDCl3) δ 126.39 (C-2), 127.91 (C-3), 128.09 (C-4), 136.29 (C-5), 141.26 (C-1), 143.42 (C-2). Anal. Calcd for C6H3BrN2O4: C, 29.18; 11, 1.22; N, 11.34percent. Found: C, 29.12; II, 1.26; N, 11.26percent.
Reference: [1] Journal of Enzyme Inhibition and Medicinal Chemistry, 2014, vol. 29, # 2, p. 281 - 291
[2] Patent: US8901304, 2014, B1, . Location in patent: Page/Page column 12
  • 5
  • [ 585-79-5 ]
  • [ 610-38-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 982 - 994
[2] Gazzetta Chimica Italiana, 1936, vol. 66, p. 337,338[3] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1935, vol. <6>22, p. 452
  • 6
  • [ 881-50-5 ]
  • [ 610-38-8 ]
Reference: [1] Journal of Enzyme Inhibition and Medicinal Chemistry, 2014, vol. 29, # 2, p. 281 - 291
  • 7
  • [ 610-38-8 ]
  • [ 27684-84-0 ]
Reference: [1] Chemische Berichte, 1878, vol. 11, p. 1155
  • 8
  • [ 610-38-8 ]
  • [ 7664-41-7 ]
  • [ 7693-52-9 ]
  • [ 27684-84-0 ]
  • [ 7138-15-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1902, vol. 21, p. 421
[2] Chemische Berichte, 1878, vol. 11, p. 1155
  • 9
  • [ 610-38-8 ]
  • [ 5228-61-5 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1902, vol. 21, p. 421
[2] Gazzetta Chimica Italiana, 1874, vol. 4, p. 341[3] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1875, p. 317
  • 10
  • [ 610-38-8 ]
  • [ 7664-41-7 ]
  • [ 7693-52-9 ]
  • [ 27684-84-0 ]
  • [ 7138-15-0 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1902, vol. 21, p. 421
[2] Chemische Berichte, 1878, vol. 11, p. 1155
  • 11
  • [ 610-38-8 ]
  • [ 62-53-3 ]
  • [ 6311-47-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1898, vol. 303, p. 325
[2] Recueil des Travaux Chimiques des Pays-Bas, 1902, vol. 21, p. 258[3] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 35 Anm. 2
  • 12
  • [ 610-38-8 ]
  • [ 124-41-4 ]
  • [ 33696-00-3 ]
  • [ 103966-66-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1985, vol. 21, p. 1651 - 1652[2] Zhurnal Organicheskoi Khimii, 1985, vol. 21, # 8, p. 1807 - 1808
[3] Journal of Organic Chemistry USSR (English Translation), 1985, vol. 21, p. 1651 - 1652[4] Zhurnal Organicheskoi Khimii, 1985, vol. 21, # 8, p. 1807 - 1808
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