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[ CAS No. 4441-30-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4441-30-9
Chemical Structure| 4441-30-9
Structure of 4441-30-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4441-30-9 ]

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Product Citations

Product Details of [ 4441-30-9 ]

CAS No. :4441-30-9 MDL No. :MFCD01713533
Formula : C7H15NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VZKSLWJLGAGPIU-UHFFFAOYSA-N
M.W : 145.20 Pubchem ID :199576
Synonyms :

Calculated chemistry of [ 4441-30-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.71
TPSA : 32.7 ?2

Pharmacokinetics

GI absorption : High
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) : -7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : -0.44
Log Po/w (WLOGP) : -0.68
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.27
Solubility : 78.9 mg/ml ; 0.543 mol/l
Class : Very soluble
Log S (Ali) : 0.22
Solubility : 240.0 mg/ml ; 1.65 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.68
Solubility : 30.1 mg/ml ; 0.207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 4441-30-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H227-H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4441-30-9 ]

* 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 [ 4441-30-9 ]

[ 4441-30-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4441-30-9 ]
  • [ 574745-97-4 ]
  • [ 199327-59-8 ]
YieldReaction ConditionsOperation in experiment
67% With di-tert-butyl-diazodicarboxylate; triphenylphosphine; In dichloromethane; for 2h; a) DI-TERT-BUTYL azodicarboxylate (1.44 g, 6.26 mmol) was added portionwise at room temperature to a stirred suspension of <strong>[574745-97-4]4-chloro-7-methoxyquinazolin-6-ol</strong> (1.20 g, 5.70 mmol), 3-MORPHOLIN-4-YLPROPAN-1-OL (0.91 g, 6.27 mmol) and triphenylphosphine (1.8 g, 6. 87 mmol) in dichloromethane (25 ml). The reaction mixture was stirred for 2 hours and then the resulting orange solution was purified directly by silica gel chromatography eluting with a mixture of 5% methanol in dichloromethane to give 4-CHLORO-7-METHOXY-6- (3-MORPHOLIN-4- ylpropoxy) quinazoline (1. 28 g, 67% yield) as a pale yellow solid: 1H-NMR (CDC13) : 8. 86 (s, 1H), 7.40 (s, 1H), 7.31 (s, 1H), 4.28 (t, 2H), 4.05 (s, 3H), 3.73 (m, 4H), 2.60 (t, 2H), 2.50 (m, 4H), 2.13 (quintet, 2H); MS (+ve ESI) : 338 (M+H) +.
  • 2
  • [ 4441-30-9 ]
  • [ 24985-85-1 ]
  • ethyl 5-(3-morpholinopropoxy)-1H-indole-2-carboxylate [ No CAS ]
  • 3
  • [ 4441-30-9 ]
  • [ 39969-57-8 ]
  • [ 637-58-1 ]
YieldReaction ConditionsOperation in experiment
82.61% With sodium hydride; In tetrahydrofuran; at 20.0℃; for 5.0h;Reflux; A 500 ml reaction flask was added with 23.2 g (0.1 mol) of the above intermediate.3-morpholine-1-propanol 17.42g (0.12 mol) and 115 g of tetrahydrofuran, with stirring turned on, slowly add 60% sodium hydride 4.8g (0.12 mol), temperature below 20C, about 1~2 min after addition,The reaction was heated to reflux and monitored by TLC. After about 5 hours, the reaction was completed. The solution was concentrated under reduced pressure. 60 ml of water was added and the pH was adjusted to 1 to 2 with concentrated hydrochloric acid.Ethyl acetate (100 ml) was washed twice. The aqueous layer was adjusted to pH 11-12 with 40% sodium hydroxide, and the mixture was extracted twice with 120 ml of ethyl acetate.Combine the organic layers, dry an appropriate amount of anhydrous sodium sulfate, decolorize with 2g of charcoal, concentrate at 40C without concentration, and dissolve with 80ml of methanol.Concentrated hydrochloric acid to adjust the pH 1~2, vacuum concentration to no more, add acetone 40ml dissolved, stirring crystallization, continue to cool to -10 C, stirring crystallization about 6 ~ 8 hours;The mixture was filtered with suction, washed with cold acetone, and dried at 45-50 C. for 6-8 hours to obtain 27.25 g of a white crystalline solid with a yield of 82.61%, a purity of 99.926%, and a maximum single impurity of 0.046%.
  • 4
  • [ 4441-30-9 ]
  • [ 18995-35-2 ]
  • C17H27NO3 [ No CAS ]
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