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[ CAS No. 4008-48-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 4008-48-4
Chemical Structure| 4008-48-4
Structure of 4008-48-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4008-48-4 ]

CAS No. :4008-48-4 MDL No. :MFCD00006791
Formula : C9H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RJIWZDNTCBHXAL-UHFFFAOYSA-N
M.W : 190.16 Pubchem ID :19910
Synonyms :
8-Hydroxy-5-nitroquinoline;5-Nitro-8-quinolinol;Nitroxoline, 5-nitrox, 5-NOK, Cysto-saar plus, Nibiol;5-Nitro-8-hydroxyquinoline;5-nitroquinolin-8-ol

Calculated chemistry of [ 4008-48-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.59
TPSA : 78.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : -0.25
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.35 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.101 mg/ml ; 0.000532 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.589 mg/ml ; 0.0031 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 4008-48-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P311 UN#:2811
Hazard Statements:H301+H311+H331-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4008-48-4 ]

* 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 [ 4008-48-4 ]
  • Downstream synthetic route of [ 4008-48-4 ]

[ 4008-48-4 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 4008-48-4 ]
  • [ 10470-83-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 1, p. 478 - 487
  • 2
  • [ 63450-86-2 ]
  • [ 4008-48-4 ]
YieldReaction ConditionsOperation in experiment
90.1% With nitric acid In water at 17℃; for 1.41667 h; Inert atmosphere; Cooling with ice The oxidation of 8-hydroxy-5-nitrosoquinoline (10) to 8-hydroxy-5-nitroquinoline(11 ) was carried out according to the procedure ofPetrow and Sturgeon20. Finely grounded 8-hydroxy-5-nitrosoquinoline hydrochloride (10) (15.0 g, 0.7mmol) was added into a 500 mL beaker containingconcentrated nitric acid (45 mL) and water (30 mL)in an ice bath. The mixture was stirred for 85 min at17 °C. Equal volume of cold water was added andthe mixture cooled to 0 °C and alkaline was madewith cold concentrated potassium hydroxidesolution pH 13.0. The red potassium salt wasdecomposed on neutralization with acetic acid,filtered by suction and washed with water. Theresidue was recrystallized from ethanol to afford abright yellow crystal of 8-hydroxy-5-nitroquinoline.Yield 14.10 g (90.1percent), mp 179 °C (lit 179.5-181.5°C)20.
Reference: [1] Oriental Journal of Chemistry, 2015, vol. 31, # 1, p. 371 - 378
[2] Russian Journal of Organic Chemistry, 2004, vol. 40, # 1, p. 93 - 96
[3] Asian Journal of Chemistry, 2017, vol. 29, # 4, p. 742 - 748
[4] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 2, p. 1572 - 1577
[5] Medicinal Chemistry Research, 2018, vol. 27, # 4, p. 1093 - 1102
  • 3
  • [ 148-24-3 ]
  • [ 4008-48-4 ]
Reference: [1] ACS Chemical Neuroscience, 2014, vol. 5, # 10, p. 952 - 962
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1997, vol. 36, # 11, p. 1071 - 1073
[3] Chemistry of Heterocyclic Compounds, 2005, vol. 41, # 8, p. 1027 - 1030
[4] Russian Journal of Organic Chemistry, 2004, vol. 40, # 1, p. 93 - 96
[5] Journal fuer Praktische Chemie (Leipzig), 1892, vol. <2> 45, p. 540
[6] Molecules, 2010, vol. 15, # 1, p. 288 - 304
[7] Archives of Pharmacal Research, 2013, vol. 36, # 1, p. 32 - 40
[8] Dalton Transactions, 2015, vol. 44, # 48, p. 20913 - 20925
[9] RSC Advances, 2016, vol. 6, # 9, p. 7139 - 7158
[10] Asian Journal of Chemistry, 2017, vol. 29, # 4, p. 742 - 748
[11] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 2, p. 1572 - 1577
[12] Medicinal Chemistry Research, 2018, vol. 27, # 4, p. 1093 - 1102
[13] Journal of Fluorescence, 2018, vol. 28, # 5, p. 1121 - 1126
  • 4
  • [ 3565-26-2 ]
  • [ 4008-48-4 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 570,572
[2] Acta crystallographica. Section C, Crystal structure communications, 2002, vol. 58, # Pt 1, p. o19-21
[3] Chemistry of Heterocyclic Compounds, 2005, vol. 41, # 8, p. 1027 - 1030
[4] Journal of Fluorescence, 2018, vol. 28, # 5, p. 1121 - 1126
  • 5
  • [ 19746-57-7 ]
  • [ 4008-48-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1892, vol. <2> 45, p. 540
  • 6
  • [ 56-81-5 ]
  • [ 99-57-0 ]
  • [ 4008-48-4 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1958, vol. 291, p. 168,175
  • 7
  • [ 42322-37-2 ]
  • [ 4008-48-4 ]
Reference: [1] Canadian Journal of Chemistry, 1997, vol. 75, # 2, p. 202 - 206
  • 8
  • [ 1555-94-8 ]
  • [ 4008-48-4 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1892, vol. <2> 45, p. 540
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