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[ CAS No. 63-45-6 ] {[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+
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Chemical Structure| 63-45-6
Chemical Structure| 63-45-6
Structure of 63-45-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 63-45-6 ]

CAS No. :63-45-6 MDL No. :MFCD00013166
Formula : C15H27N3O9P2 Boiling Point : -
Linear Structure Formula :- InChI Key :GJOHLWZHWQUKAU-UHFFFAOYSA-N
M.W : 455.34 Pubchem ID :6135
Synonyms :
Primaquine phosphate;Primaquine bisphosphate;Phosphate, Primaquine;Diphosphate, Primaquine;Boucher and Muir Brand of Primaquine Phosphate;Primaquine bis(phosphate);Primaquine (Diphosphate);NSC 149765;Primaquine (phosphate)

Calculated chemistry of [ 63-45-6 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.4
Num. rotatable bonds : 6
Num. H-bond acceptors : 11.0
Num. H-bond donors : 8.0
Molar Refractivity : 108.0
TPSA : 235.31 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -12.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.64
Log Po/w (XLOGP3) : -4.23
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : -1.82
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : -0.42

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : 0.14
Solubility : 632.0 mg/ml ; 1.39 mol/l
Class : Highly soluble
Log S (Ali) : -0.1
Solubility : 359.0 mg/ml ; 0.788 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00305 mg/ml ; 0.0000067 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.47

Safety of [ 63-45-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 63-45-6 ]

* 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 [ 63-45-6 ]
  • Downstream synthetic route of [ 63-45-6 ]

[ 63-45-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 63-45-6 ]
  • [ 90-34-6 ]
YieldReaction ConditionsOperation in experiment
86% With sodium hydroxide In water at 20℃; for 2 h; Darkness Primaquine diphosphate (4 mmol) was dissolved in the minimum of distilled water with constant magnetic stirring. Covered with aluminum foil, was added slowly an aqueous solution of 10percent sodium hydroxide until the reaction medium reached the pH = 10. Reaction was left under stirring and shielding the light at room temperature for 2hours. The mixture was extracted with dichloromethane, dried over anhydrous sodium sulphate to give brown oil. Yield: 86percent. GC/MS (m/z): 259.1 (19percent); 201.1 (100percent); 186.0(21percent); 176.0 (26percent); 175.0 (26percent). 1H NMR (400 MHz, MeOD, δ in ppm): 1.28 (3H, d, CHCH3);1.67 (4H, m, CH2CH2); 2.73 (2H, m, CH2NH2);3.65 (1H, m, CHCH3); 3.85 (3H, s, OMe); 6.31 (1H, d, J = 2.4 Hz, H7); 6.44 (1H, d, J = 2.4 Hz, H5); 7.34 (1H, dd, J = 4.2; 8.3 Hz, H3); 8.01 (1H, dd, J = 1.6; 8.3 Hz, H4); 8.48 (1H, dd, J = 1.6; 4.2 Hz, H2). IR (KBr, cm-1):3383; 2943; 2872; 1749; 1616; 1595; 1577; 1519; 1454; 1386; 1219; 1161; 1097;1051; 1016; 925; 875; 8 23.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 8, p. 1881 - 1884
[2] Arzneimittel-Forschung/Drug Research, 2010, vol. 60, # 10, p. 627 - 635
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 24, p. 6914 - 6917
[4] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
[5] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
[6] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
[7] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
[8] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
[9] ChemMedChem, 2015, vol. 10, # 5, p. 883 - 890
  • 2
  • [ 90-34-6 ]
  • [ 63-45-6 ]
Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
  • 3
  • [ 96-96-8 ]
  • [ 63-45-6 ]
Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
  • 4
  • [ 85-81-4 ]
  • [ 63-45-6 ]
Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
  • 5
  • [ 90-52-8 ]
  • [ 63-45-6 ]
Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
  • 6
  • [ 83532-78-9 ]
  • [ 63-45-6 ]
Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
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