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[ CAS No. 90-34-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 90-34-6
Chemical Structure| 90-34-6
Chemical Structure| 90-34-6
Structure of 90-34-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90-34-6 ]

CAS No. :90-34-6 MDL No. :MFCD00598906
Formula : C15H21N3O Boiling Point : -
Linear Structure Formula :- InChI Key :INDBQLZJXZLFIT-UHFFFAOYSA-N
M.W : 259.35 Pubchem ID :4908
Synonyms :
Chemical Name :8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline

Calculated chemistry of [ 90-34-6 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.4
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 79.48
TPSA : 60.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.77
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.369 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.193 mg/ml ; 0.000743 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00174 mg/ml ; 0.0000067 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.68

Safety of [ 90-34-6 ]

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 [ 90-34-6 ]

* 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 [ 90-34-6 ]
  • Downstream synthetic route of [ 90-34-6 ]

[ 90-34-6 ] Synthesis Path-Upstream   1~18

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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
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Reference: [1] Patent: US2014/100178, 2014, A1, . Location in patent: Page/Page column
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Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
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Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
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Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
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Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
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Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
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Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
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Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
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  • [ 1355340-89-4 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 2, p. 886 - 892
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  • [ 96-96-8 ]
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Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
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Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
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Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
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Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
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  • [ 737004-40-9 ]
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Reference: [1] Journal of Pharmaceutical Sciences, 1995, vol. 84, # 2, p. 256 - 262
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  • [ 158306-41-3 ]
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Reference: [1] Journal of Pharmaceutical Sciences, 1995, vol. 84, # 2, p. 256 - 262
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  • [ 80061-32-1 ]
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  • [ 737004-40-9 ]
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  • [ 76542-77-3 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1995, vol. 84, # 2, p. 256 - 262
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  • [ 63-45-6 ]
Reference: [1] Chemical Biology and Drug Design, 2017, vol. 90, # 2, p. 254 - 261
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