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[ CAS No. 321921-99-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 321921-99-7
Chemical Structure| 321921-99-7
Chemical Structure| 321921-99-7
Structure of 321921-99-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 321921-99-7 ]

CAS No. :321921-99-7 MDL No. :MFCD18821774
Formula : C10H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :JGYFOOINAVAFBU-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :10725908
Synonyms :

Calculated chemistry of [ 321921-99-7 ]      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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.875 mg/ml ; 0.00502 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.72 mg/ml ; 0.0099 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 : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 321921-99-7 ]

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 [ 321921-99-7 ]

* 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.

  • Downstream synthetic route of [ 321921-99-7 ]

[ 321921-99-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 156901-55-2 ]
  • [ 321921-99-7 ]
YieldReaction ConditionsOperation in experiment
With hydrazine In ethanol; water for 2h; Heating;
  • 2
  • [ 1723-70-2 ]
  • [ 321921-99-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 25.2 percent / conc. H2SO4; potassium nitrite / 1 h / -5 - 0 °C 2: hydrazine / Raney-nickel / ethanol; H2O / 2 h / Heating
  • 3
  • [ 1380333-59-4 ]
  • [ 156901-55-2 ]
  • [ 648420-74-0 ]
  • [ 321921-99-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogen In ethanol for 3h; 8.69.B The isomerically mixed nitro methoxy [ISOQUINOLINE] from step A (2.71 g, 13.3 [MMOL)] was suspended in 150 mL ethanol containing 0.271 g 5% Pd/C. The mixture was hydrogenated [AT-50PSI] for 3 hours then quickly filtered over a pad of celite and evaporated under vacuum to yield a mixture of 8-methoxy- isoquin-5-ylamine and 8-methoxy-isoquin-7-ylamine as an orange solid (2.30 g, 13.2 [MMOL)] ; MS: M+H+ = 175.2.
  • 4
  • 4-chloro-3-trifluoromethylbenzylisocyanate [ No CAS ]
  • [ 321921-99-7 ]
  • 1-(4-chloro-3-trifluoromethyl-benzyl)-3-(8-methoxy-isoquinolin-5-yl)-urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetonitrile at 20℃; for 0.0833333h; 8.69.C The isomerically mixed amino methoxy [ISOQUINOLINE] from step B (13.2 [MMOL)] was suspended in 50 mL acetonitrile. A solution of 4-CI-3-CF3- benzylisocyanate (3.46 g, 14.7 [MMOL)] in 50 mL acetonitrile was added to the isoquinoline suspension in one portion. The reaction immediately became a homogeneous solution then after stirring for 5 minutes a precipitate began to form. The reaction was stirred at room temperature overnight, the precipitate was isolated by filtration, rinsed with acetonitrile and air-dried. The desired product, 1- (4-chloro-3-trifluoromethyl-benzyl)-3- (8-methoxy-isoquinolin-5-yl)- urea5-urea isomer was isolated as a lite tan solid (3.514 g, 8.6 [MMOL).] Note: the desired product precipitated out of the reaction mixture whereas the undesired isomeric product remained in the [FILTRATE.'H] NMR (d6-DMSO): [8] 9.48 (s, 1 H), 8.57 (d, 1 H), 8.52 (s, 1 H), 7.88 (d, [1 H),] 7.82 (m, [2H),] 7.73 (d, 1 H), 7.64 (d, 1 H), 7.09 (d, [1 H),] 7.00 (t, 1 H), 4.40 (d, 2H), 4.01 (s, 3H); MS: [M+H =] 410.1.
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