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

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Cat. No.: {[proInfo.prAm]}

2D 3D

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

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Quality Control of [ 1193-24-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1193-24-4 ]

SDS Specification

Alternatived Products of [ 1193-24-4 ]

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 1~12

1
[ 141-52-6 ]
[ 105-53-3 ]
[ 463-52-5 ]
[ 1193-24-4 ]

Reference： [1]Chemische Berichte,1938,vol. 71,p. 87,99
[2]Journal of the Chemical Society,1943,p. 388
[3]Journal of the American Chemical Society,1940,vol. 62,p. 606
[4]Journal of the Chemical Society,1943,p. 388

2
[ 90-46-0 ]
[ 1193-24-4 ]
[ 50278-49-4 ]

Reference： [1]Journal of Organic Chemistry,1974,vol. 39,p. 587 - 591

3
[ 150-60-7 ]
[ 1193-24-4 ]
[ 138918-23-7 ]

Reference： [1]Synthetic Communications,1993,vol. 23,p. 2363 - 2369

4
[ 58502-69-5 ]
[ 1193-24-4 ]
[ 141764-36-5 ]

Yield	Reaction Conditions	Operation 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).

Reference： [1]Patent: WO2006/4658,2006,A2 .Location in patent: Page/Page column 35-36; 91-92
[2]Tetrahedron,1992,vol. 48,p. 3069 - 3080

5
[ 58502-69-5 ]
[ 1193-24-4 ]
[ 141764-35-4 ]