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[ CAS No. 1193-24-4 ] {[proInfo.proName]}

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Chemical Structure| 1193-24-4
Chemical Structure| 1193-24-4
Structure of 1193-24-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1193-24-4 ]

CAS No. :1193-24-4 MDL No. :MFCD00016733
Formula : C4H4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DUFGYCAXVIUXIP-UHFFFAOYSA-N
M.W : 112.09 Pubchem ID :14512
Synonyms :

Calculated chemistry of [ 1193-24-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 26.08
TPSA : 66.24 ?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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : -0.11
Log Po/w (MLOGP) : -0.9
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 0.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.19
Solubility : 7.22 mg/ml ; 0.0645 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 8.74 mg/ml ; 0.0779 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.44
Solubility : 40.5 mg/ml ; 0.361 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 1193-24-4 ]

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 [ 1193-24-4 ]

* 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 [ 1193-24-4 ]

[ 1193-24-4 ] Synthesis Path-Downstream   1~17

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YieldReaction ConditionsOperation in experiment
69% With 1,8-diazabicyclo[5.4.0]undec-7-ene; In ethanol; at 60℃;Heating / reflux;Product distribution / selectivity; The title compound 10 was prepared by the method of Dauzonne, D.; Adam-Launay,A. Tetrahedron 1992, 48, 3069-3080. 4,6-Dihydroxypyrimidine (3.3 g, 29.4 mmol) and (2-Chloro-2-nitro-vinyl)-benzene (5.3 g, 26.7 mmol) were combined in EtOH (absolute, 110mL) and the mixture was heated at 60 C for 10 min to dissolve 4,6-Dihydroxypyrimidine.DBU (8.06 mL, 53.9 mmol) was then added drop-wise to the reaction. After addition of DBUthe deep green-brown solution was heated at reflux for 3 h then at 60 C over night. The deepred solution was then cooled to room temperature and concentrated to a thick red oil.Purification by flash chromatography (SiO2, gradient eluent: CH2C12 to 5% MeOH/CH2Cl2) toafford crude 10 as an orange-red semisolid/oil. This material was triturated with 1.75:1CH2Cl2/hexanes and solid 10 was isolated by Buchner filtration. Flash chromatography of themother liquors afforded a second crop of solid 3 (>90% pure). The two crops were combinedand concentrated to afford 10.; Step 2: 5-PhenyI-3H-furo[2,3-d]pyrimidin-4-one (162)[0389] The title compound was prepared by the method of Dauzonne, D.; Adam-Launay, A.Tetrahedron 1992, 48, 3069-3080. 4,6-Dihydroxypyrimidine 161 (3.3 g, 29.4 mmol) and 160(5.3 g, 26.7 mmol) were combined in EtOH (absolute, 110 mL) and the mixture was heated at60C for 10 min to dissolve 161. DBU (8.06 mL, 53.9 mmol) was then added drop-wise.After addition of DBU the deep green-brown solution was heated at reflux for 3 h then at60C over night. The deep red solution was then cooled to room temperature andconcentrated to a thick red oil. Purification by flash chromatography (SiO2, gradient eluent:CH2C12 to 5% MeOH/CH2Cl2) to afford as an orange-red semisolid/oil. This material wastriturated with 1.75:1 CH2Cl2/hexanes and solid 162 was isolated by Buchner filtration (~95% pure). Flash chromatography of the mother liquors afforded a second crop of solid 162(>90% pure). The two crops were combined and concentrated to afford 162 as a pale orangesolid (69% yield).
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YieldReaction ConditionsOperation in experiment
20% As in the procedure described in the literature [D. Dauzonne, Tetrahedron, 1992, 3069-3080], stir a suspension of 10.1 g (47.4 mmol) 1-[(Z)-2-chloro-2-nitrovinyl]-4-methoxybenzene and 5.8 g (52.2 mmol) <strong>[1193-24-4]4,6-dihydroxypyrimidine</strong> in 200 ml ethanol for ten minutes at 85 C. Next, slowly add 15.6 ml (15.9 g, 104.3 mmol) 1,8-diazabicyclo[5.4.0]undec-7-ene. Stir for 15 h at this temperature and then concentrate by vacuum evaporation. Take up the residue in dichloromethane and chromatograph on silica gel (solvent: dichloromethane/methanol 95:5). Mix the solid obtained with acetonitrile and then filter. 2.3 g (20% of theor.) of the target product is obtained. LC-MS (Method 2): Rt=1.57 min; m/z=290 (M+H)+ 1H-NMR (400 MHz, CDCl3): delta=12.66 (s, 1H), 8.15 (s, 1H), 8.14 (s, 1H), 7.92 (d, 2H), 6.98 (d, 2H), 3.79 (s, 3H).
20% Example 15A 5-(4-Methoxyphenyl)furo[2,3-d]pyrimidin-4(3H)-one Analogously to a literature procedure [D. Dauzonne, Tetrahedron, 1992, 3069-3080], a suspension of 10.1 g (47.4 mmol) of 1-[(Z)-2-chloro-2-nitrovinyl]-4-methoxybenzene and 5.8 g (52.2 mmol) of <strong>[1193-24-4]4,6-dihydroxypyrimidine</strong> in 200 ml of ethanol is stirred at 85 C. for ten minutes. 15.6 ml (15.9 g, 104.3 mmol) of 1,8-diazabicyclo[5.4.0]undec-7-ene are then added slowly. The mixture is stirred at this temperature for 15 h and then concentrated under reduced pressure. The residue is taken up in dichloromethane and chromatographed on silica gel (mobile phase: dichloromethane/methanol 95:5). The solid obtained is triturated with acetonitrile and filtered. This gives 2.3 g (20% of theory) of the target product. LC-MS (method 3): Rt=1.57 min.; m/z=290 (M+H)+ 1H-NMR (400 MHz, CDCl3): delta=12.66 (s, NH), 8.15 (s, 1H), 8.14 (s, 1H), 7.92 (d, 2H), 6.98 (d, 2H), 3.79 (s, 3H).
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