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[ CAS No. 1694-31-1 ] {[proInfo.proName]}

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Chemical Structure| 1694-31-1
Chemical Structure| 1694-31-1
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Quality Control of [ 1694-31-1 ]

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Product Citations

Product Citations

Gülten ; ?irin ; Gezer , et al. DOI:

Abstract: Tetrahydropyrimidine (THPM) synthesis has an enormous importance in organic chemistry and especially in pharmaceutical applications. Pyrimidines are the most active class of N-containing heterocyclic compounds and have different biological properties. The heterocyclic ring system with a thio group occupy a unique position in medicinal chemistry. This type of compounds play an important role in synthetic drugs and in biological processes. Dihydropyrimidinethione derivatives occur widely in nature. Several modifications of THPM-5-carboxamides have attracted considerable interest of medicinal chemists due to their pharmacological and therapeutic properties. A series of 1,2,3,4-tetrahydro- 2-pyrimidinone/thione derivatives bearing a phenylcarbamoyl group at C-5 position were synthesized by one-pot three-component Biginelli condensation reaction. The reaction of acetoacetanilide as the 1,3-dicarbonyl component with various aromatic aldehydes and urea/thiourea in the presence of a catalytic amount of p-toluenesulfonic acid monohydrate (PTSA·H2O) or concentrated HCl as an efficient catalyst leads to Biginelli compounds. We have prepared eight THPM 5-carboxamide derivatives, four of them are new compounds. Their structures were confirmed by spectroscopic techniques and elemental analysis. These compounds have potential applications in organic synthesis and medicinal chemistry. We have synthesized a series of THPM-5-carboxamides by simple and efficient threecomponent Biginelli condensation reaction. Significant benefits of the present procedure include: a) application of inexpensive, non-toxic, environmentally friendly and easily available catalysts, b) the reactions are easy to carry out without high temperature and the workup is very simple, c) the required reaction times are relatively short (30-80 min with HCl and 8-24 h with PTSA·H2O), d) compatibility with various functional groups, e) the products are isolated in good to excellent yields (50-95%).

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Product Details of [ 1694-31-1 ]

CAS No. :1694-31-1 MDL No. :MFCD00008811
Formula : C8H14O3 Boiling Point : No data available
Linear Structure Formula :CH3C(O)CH2C(O)OC(CH3)3 InChI Key :JKUYRAMKJLMYLO-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :15538
Synonyms :

Calculated chemistry of [ 1694-31-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.09
TPSA : 43.37 ?2

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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.16
Solubility : 11.1 mg/ml ; 0.0699 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.64 mg/ml ; 0.0357 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 4.92 mg/ml ; 0.0311 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1694-31-1 ]

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

Application In Synthesis of [ 1694-31-1 ]

* 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 [ 1694-31-1 ]

[ 1694-31-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 38956-79-5 ]
  • [ 1694-31-1 ]
  • [ 69579-14-2 ]
  • 2
  • [ 1694-31-1 ]
  • [ 67442-07-3 ]
  • 6-chloro-3-hydroxy-5-oxo-hex-2-enoic acid <i>tert</i>-butyl ester [ No CAS ]
  • 3
  • [ 1694-31-1 ]
  • [ 615-43-0 ]
  • [ 124-41-4 ]
  • [ 65417-22-3 ]
  • 4
  • [ 1694-31-1 ]
  • [ 124-41-4 ]
  • [ 615-36-1 ]
  • [ 65417-22-3 ]
  • 5
  • [ 1694-31-1 ]
  • [ 146137-72-6 ]
  • [ 1044741-28-7 ]
  • 6
  • [ 27421-51-8 ]
  • [ 852443-61-9 ]
  • [ 1694-31-1 ]
  • [ 1369959-35-2 ]
  • 7
  • [ 6639-57-2 ]
  • [ 852443-61-9 ]
  • [ 1694-31-1 ]
  • [ 1369959-29-4 ]
  • 8
  • [ 652-40-4 ]
  • [ 1694-31-1 ]
  • 4,7-difluoro-1H-indene-1,3(2H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
A solution of <strong>[652-40-4]3,6 difluorophthalic anhydride</strong> (4.25 g, 23.1 mmol), tert-butyl 3-oxobutanoate (4.29 mL, 25.9 mmol) and acetic anhydride (21.0 mL, 221.6 mmol) at 25 °C was treated with triethylamine (1 1.7 mL, 84.3 mmol) and stirred at ambient temperature for 18 hours. The reaction mixture was cooled to 0 °C and treated with 10percent hydrochloric acid (65 mL, 21 1 mmol) by dropwise addition. Once the addition was complete, the ice bath was removed and the mixture stirred at ambient for 10 minutes. The mixture was then heated to 75 °C for 10 minutes. During this time gas evolution was observed. The suspension slowly broke up to form a clear red mixture. The reaction mixture was poured into 100 mL of water and extracted with 3 x 50 mL CH2C12. The combined organics were dried with MgS04, filtered, and concentrated to dryness. The product was used without further purification.
With acetic anhydride; triethylamine; at 0 - 25℃; for 18h; A solution of <strong>[652-40-4]3,6 difluorophthalic anhydride</strong> (4.25 g, 23.1 mmol), tert-butyl 3-oxobutanoate (4.29 mL, 25.9 mmol) and acetic anhydride (21.0 mL, 221.6 mmol) at 25 °C was treated with triethylamine (11.7 mL, 84.3 mmol) and stirred at ambient temperature for 18 hours. The reaction mixture was cooled to 0 °C and treated with 10percent hydrochloric acid (65 mL, 211 mmol) by dropwise addition. Once the addition was complete, the ice bath was removed and the mixture stirred at ambient for 10 minutes. The mixture was then heated to 75 °C for 10 minutes. During this time gas evolution was observed. The suspension slowly broke up to form a clear red mixture. The reaction mixture was poured into 100 mL of water and extracted with 3 x 50 mL CH2C12. The combined organics were dried with MgS04, filtered, and concentrated to dryness. The product was used without further purification.
With acetic anhydride; triethylamine; at 20 - 25℃; for 18h; A solution of <strong>[652-40-4]3,6 difluorophthalic anhydride</strong> (4.25 g, 23.1 mmol), tert-butyl 3-oxobutanoate (4.29 mL, 25.9 mmol) and acetic anhydride (21.0 mL, 221.6 mmol) at 25 °C was treated with triethylamine (11.7 mL, 84.3 mmol) and stirred at ambient temperature for 18 hours. The reaction mixture was cooled to 0 °C and treated with 10percent hydrochloric acid (65 mL, 211 mmol) by dropwise addition. Once the addition was complete, the ice bath was removed and the mixture stirred at ambient for 10 minutes. The mixture was then heated to 75 °C for 10 minutes. During this time gas evolution was observed. The suspension slowly broke up to form a clear red mixture. The reaction mixture was poured into 100 mL of water and extracted with 3 x 50 mL CH2Cl2. The combined organics were dried with MgSO4, filtered, and concentrated to dryness. The product was used without further purification.
With hydrogenchloride; acetic anhydride; triethylamine; Step A: Preparation of 4,7-difluoro-1H-indene-1,3(2H)-dione A solution of <strong>[652-40-4]3,6 difluorophthalic anhydride</strong> (4.25 g, 23.1 mmol), tert-butyl 3-oxobutanoate (4.29 mL, 25.9 mmol) and acetic anhydride (21.0 mL, 221.6 mmol) at 25° C. was treated with triethylamine (11.7 mL, 84.3 mmol) and stirred at ambient temperature for 18 h. The reaction mixture was cooled to 0° C. and treated with 10percent hydrochloric acid (65 mL, 211 mmol) by dropwise addition. Once the addition was complete, the ice bath was removed and the mixture stirred at ambient for 10 minutes. The mixture was then heated to 75° C. for 10 minutes. During this time gas evolution was observed. The suspension slowly broke up to form a clear red mixture. The reaction mixture was poured into 100 mL of water and extracted with 3*50 mL CH2Cl2. The combined organics were dried with MgSO4, filtered, and concentrated to dryness. The product was used without further purification.

  • 9
  • [ 23687-26-5 ]
  • [ 1694-31-1 ]
  • N-(isoquinolin-6-yl)-3-oxobutanamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetonitrile; at 120℃; for 2h;Sealed tube; tert-Butyl acetoacetate (1.82 ml, 11 mmol) and <strong>[23687-26-5]isoquinoline-6-amine</strong> (1.44 g, 10 mmol) in MeCN (10 ml) were sealed in a reaction tube and heated to 120° C. for 2 h. The reaction mixture was evaporated then triturated with a mixture of MeCN and diethyl ether to give an off-white solid (1.50 g). Although this material contained approximately 10percent SM, it was used in the next step without further purification. LCMS (Method 3): Rt=0.46 min, m/z 229 [M+H]+
  • 10
  • [ 120-72-9 ]
  • [ 1694-31-1 ]
  • [ 621-63-6 ]
  • tert-butyl 4-(1H-indol-3-yl)-2-methyl-4,5-dihydrofuran-3-carboxylate [ No CAS ]
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