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[ CAS No. 87199-83-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 87199-83-5
Chemical Structure| 87199-83-5
Chemical Structure| 87199-83-5
Structure of 87199-83-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87199-83-5 ]

CAS No. :87199-83-5 MDL No. :MFCD01246355
Formula : C10H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :HKLSFALZGDMVDE-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :3937872
Synonyms :

Calculated chemistry of [ 87199-83-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.64
TPSA : 48.14 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 : No
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.566 mg/ml ; 0.00325 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.842 mg/ml ; 0.00483 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0597 mg/ml ; 0.000343 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 87199-83-5 ]

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 [ 87199-83-5 ]

* 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 [ 87199-83-5 ]
  • Downstream synthetic route of [ 87199-83-5 ]

[ 87199-83-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 39977-95-2 ]
  • [ 944401-87-0 ]
  • [ 881668-93-5 ]
  • [ 87199-83-5 ]
YieldReaction ConditionsOperation in experiment
12% With hydrogen In ethyl acetate at 20℃; 0333] A mixture of 5- and 7-methoxy substituted 3-nitroquinolines (780 mg,3.82 mmol) was dissolved in EtOAc (75 mL) and the reaction mixture sparged with N2 for several minutes. 10percent Pd/C (54 mg) was then added and a H2 balloon was connected to the reaction flask. The reaction mixture was sparged with H2 and stirred at room <n="120"/>7 001708temperature under H2 atmosphere overnight. Solvent removal in vacuo and purification by column chromatography on silicagel (100percent EtOAc) afforded the two separated isomers 5-methoxyquinolin-3-amine and 7-methoxyquinolin-3-amine. The desired product 5-methoxyquinolin-3-amine (80 mg, 12percent) was obtained as a yellow powder. The structure was assigned by 1H NMR (CD3OD): δ 8.40 (d, IH), 7.69 (d, IH), 7.40 (d, IH), 7.30 (t, IH), 6.85 (d, IH). LC/MS (desired isomer) (m/z): 175.0 (MH+), Rt 1.54 minutes; LC/MS (undesred isomer) (m/z): 175.0 (MH+), Rt 1.53 minutes.
Reference: [1] Patent: WO2007/84786, 2007, A1, . Location in patent: Page/Page column 117-118
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