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[ CAS No. 66655-67-2 ] {[proInfo.proName]}

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Chemical Structure| 66655-67-2
Chemical Structure| 66655-67-2
Structure of 66655-67-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66655-67-2 ]

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Product Details of [ 66655-67-2 ]

CAS No. :66655-67-2 MDL No. :MFCD03425132
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :CTOUNZIAEBIWAW-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :12360756
Synonyms :

Calculated chemistry of [ 66655-67-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.84
TPSA : 41.13 ?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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 0.22
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.8 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 6.8 mg/ml ; 0.0459 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.178 mg/ml ; 0.0012 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 66655-67-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 66655-67-2 ]

* 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 [ 66655-67-2 ]

[ 66655-67-2 ] Synthesis Path-Downstream   1~12

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  • [ 107135-39-7 ]
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  • [ 868-84-8 ]
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  • 6
  • <(2-hydroxyimino-methyl)-phenyl>-carbamic acid ethyl ester [ No CAS ]
  • [ 66655-67-2 ]
  • 7
  • [ 4403-69-4 ]
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  • 8
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  • 10
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  • [ 1575-61-7 ]
  • 6-(5-chloropentanoyl)-3,4-dihydro-2(1H)-quinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
Reference Example 177 6-(5-Chloropentanoyl)-3,4-dihydro-2(1H)-quinazoline Using 3,4-dihydro-2(1H)-quinazoline (4.0 g) and 5-chlorovaleryl chloride (8.37 g) according to the same method as that of Reference Example 1, the title compound was obtained as colorless crystals (3.9 g) 1H NMR (200MHz, DMSO-d6) delta 1.73 (4H, m), 2.96 (2H, t, J = 7.0 Hz), 3.67 (2H, t, J = 6.4 Hz), 4.38 (2H, s), 6.83 (1H, d, J = 8.8 Hz), 7.01 (1H, s), 7.75-7.80 (2H, m), 9.44 (1H, s). MS m/z: 267 [M+H]+
  • 11
  • [ 66655-67-2 ]
  • [ 100-85-6 ]
  • [ 107-02-8 ]
  • [ 329790-60-5 ]
YieldReaction ConditionsOperation in experiment
59% In methanol; water; ethyl acetate; Example 3 3-(2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl)propionaldehyde Benzoylene urea (4.0 g, 24.7 mmol), Triton B (40 wt % in methanol) (11.0 mL, 24.7 mmol), water (80 mL) and methanol (400 mL) were combined at ambient temperature and stirred vigorously for 15 minutes. (until all the solids had gone into solution). To this colorless solution, acrolein (1.7 mL, 24.7 mmol) in methanol (20 mL) was added dropwise over 5 minutes. to give a yellow solution. The reaction was then heated to 55 C and stirred for 2 hours. and then at room temperature for approximately 16 hours. The yellow solution was concentrated to give a yellow oil which was taken up in ethyl acetate (25 mL) and water (50 mL). The aqueous layer was extracted again with ethyl acetate (25 mL). The organic layers were combined, washed with 1N HCl (20 mL), water (20 mL), saturated sodium bicarbonate solution (20 mL) and brine (20 mL), the organic layer was dried over magnesium sulfate and concentrated to give 3-[2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl]propionaldehyde as a yellow foam (3.2 g, 59%) which was used without further purification. The NMR data showed a purity of ~70%. NMR CDCl3 delta 9.85 (s, 1H), 8.10-8.06 (m, 1H), 7.63-7.57 (m, 1H), 7.24-7.19 (m, 1H), 7.13-7.07 (m, 1H), 4.44-4.40 (m, 2H), 2.85 (dt, 2H, J1,2=2 Hz, J1,3=7 Hz); MS=219 (p+1).
59% In hydrogenchloride; methanol; water; ethyl acetate; Example 5 Preparation of 3-[2,4-Dioxo-1,4-dihydro-2H-quinazolin-3-yl]propionaldehyde Benzoylene urea (4.0 g, 24.7 mmol), Triton B (40 wt % in methanol) (11.0 mL, 24.7 mmol), water (80 mL) and methanol (400 mL) were combined at ambient temperature and stirred vigorously for 15 minutes. (until all the solids had gone into solution). To this colorless solution, acrolein (1.7 mL, 24.7 mmol) in methanol (20 mL) was added dropwise over 5 minutes. to give a yellow solution. The reaction was then heated to 55 C. and stirred for 2 hours. and then at room temperature for approximately 16 hours. The yellow solution was concentrated to give a yellow oil which was taken up in ethyl acetate (25 mL) and water (50 mL). The aqueous layer was extracted again with ethyl acetate (25 mL). The organic layers were combined, washed with IN HCl (20 mL), water (20 mL), saturated sodium bicarbonate solution (20 mL) and brine (20 mL), the organic layer was dried over magnesium sulfate and concentrated to give 3-[2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl]propionaldehyde as a yellow foam (3.2 g, 59%) which was used without further purification. The NMR data showed a purity of 70%. NMR CDCl3 delta 9.85 (s, 1H), 8.10-8.06 (m, 1H), 7.63-7.57 (m, 1H), 7.24-7.19 (m, 1H), 7.13-7.07 (m, 1H), 4.44-4.40 (m, 2H), 2.85 (dt, 2H, J1,2=2 Hz, J1,3=7 Hz); MS=219 (p+1).
  • 12
  • [ 66655-67-2 ]
  • [ 155967-29-6 ]
  • [ 6674-22-2 ]
  • [ 134186-64-4 ]
  • [ 155967-82-1 ]
YieldReaction ConditionsOperation in experiment
10.4% In N-methyl-acetamide; water; i) Synthesis of 1,3-bis[3-(4-pyridylthio)propyl]-quinazoline-2,4(1H,3H)-dione To a solution of 1.62 g (10 mmol) of benzoylene urea and 1.88 g (10 mmol) of 4-(3-chloropropylthio)pyridine in 50 ml of dimethylformamide, 1.65 ml (11 mmol) of 1,8-diazabicyclo[5.4.0]-7-undecene was added, and the mixture was stirred at 80 C. for 16 hours. After cooling, water was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was dried and the solvent was distilled off. The residue was purified by column chromatography (eluent: ethyl acetate/ethanol =25:1 to 10:1 to 2:1). First, 0.973 g of 3-[3-(4-pyridylthio)propyl]quinazoline-2,4-(1H,3H)-dione (31.1% yield, pale yellow crystals) was obtained, and then, 0.487 g of the desired product was obtained (10.4% yield, yellow oil). NMR (200 MHz, CDCl3) delta: 2.04-2.24 (4H, m), 3.02-3.16 (4H, m), 4.27-4.35 (4H, m), 7.08-7.30 (6H, m), 7.62 (1H, ddd, J=1.8, 7.0, 7.2 Hz), 8.23 (1H, dd, J=1.6, 8.0 Hz), 8.35-8 41 (4H, m).
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