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[ CAS No. 65412-03-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65412-03-5
Chemical Structure| 65412-03-5
Structure of 65412-03-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 65412-03-5 ]

CAS No. :65412-03-5 MDL No. :MFCD02179433
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :BZMADPOGYCRPAI-UHFFFAOYSA-N
M.W : 129.20 Pubchem ID :2773198
Synonyms :

Calculated chemistry of [ 65412-03-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.44
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 0.24
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.66
Solubility : 28.3 mg/ml ; 0.219 mol/l
Class : Very soluble
Log S (Ali) : -0.54
Solubility : 37.2 mg/ml ; 0.288 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.19
Solubility : 8.34 mg/ml ; 0.0646 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 65412-03-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65412-03-5 ]

* 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 [ 65412-03-5 ]
  • Downstream synthetic route of [ 65412-03-5 ]

[ 65412-03-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 850429-50-4 ]
  • [ 65412-03-5 ]
YieldReaction ConditionsOperation in experiment
76.1% With palladium on activated charcoal; hydrogen In ethanol at 25℃; for 12 h; (Tetrahydro-4-pyranyl) -acetonitrile (75 g, 0.60 mol), Pd / C 2.5 g, 400 ml of ethanol was added to a hydrogenation vessel,Replacement 3 times,Hydrogenation,Keep the pressure IMPa,Temperature 25 ° C,Stirring reaction 12h,The reaction was filtered and the filtrate was transferred to the reactionAnd distilled under reduced pressure to give 65.8 g (0.5 lmo 1) of 4- (2-aminoethyl) tetrahydropyran oil.
Reference: [1] Patent: CN106083787, 2016, A, . Location in patent: Paragraph 0011; 0018; 0019; 0020; 0021; 0022; 0023
  • 2
  • [ 29943-42-8 ]
  • [ 2537-48-6 ]
  • [ 65412-03-5 ]
Reference: [1] Patent: US6368573, 2002, B1,
[2] Patent: US4977144, 1990, A,
[3] Patent: US4968697, 1990, A,
[4] Patent: US4954504, 1990, A,
  • 3
  • [ 1768-64-5 ]
  • [ 65412-03-5 ]
Reference: [1] Patent: CN106083787, 2016, A,
  • 4
  • [ 40500-10-5 ]
  • [ 65412-03-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1938, vol. 535, p. 37,45
  • 5
  • [ 65412-03-5 ]
  • [ 676500-67-7 ]
YieldReaction ConditionsOperation in experiment
68% at 40℃; for 4 h; 5- (4-bromomethyl-2-methoxyphenoxy) pyrazine-2-carboxamide (starting from 5- (4-bromomethyl-2-methoxybenzeneOxy) pyrazine-2-carboxamide was added in the same manner as in Groups 1 to 5, respectively, and the amount of the added amount2), 5.3 g (41 mmol) of 2- (tetrahydropyran-4-yl) ethylamine, 187 ml of dichloromethane was added to a 250 ml three-necked flask, The reaction system was heated to reflux (40 ° C) and reacted under reflux for 4 hours. After the reaction time, the reaction was stopped and the pressure wasConcentrated by heating and concentrated to complete a solid which was stirred with 100 ml of water for 1 hour, filtered and dried to about 11G of a white solid which was added to 300 ml of ethyl acetate, washed with 100 ml of 2M aqueous sodium hydroxide solution, and the organic phaseWashed with 100 ml of X2 and the organic phase dried to give 10 g of a white solid (yield: 75.7percent, purity: 98.5percent). Table 2 showsEffect of the amount of 2- (tetrahydropyran-4-yl) ethylamine on the yield and purity of the product.
(3) times purified Fupu Lan10 g of a white solid was placed in a 100 ml three-necked flask,Add 60 ml of isopropyl alcohol, start heating,At 65 under the basic full solution, continue to heat,And adding 0.7 g of activated carbon,Heating at 70-75 ° C for 30 minutes, followed by hot filtration,The filtrate gradually cooled to room temperature,And continue to stir in the ice bath for 1.5 hours, filter, dry,9.0 g of a white crystalline solid (yield: 68percent, purity: 99.8percent),The filtered mother liquor was concentrated and 0.3 g of solid (94.3percent purity) was recovered.
Reference: [1] Patent: CN106117190, 2016, A, . Location in patent: Paragraph 0017; 0024; 0025; 0028
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