ChemicalBook--->CAS DataBase List--->706811-25-8

706811-25-8

706811-25-8 Structure

706811-25-8 Structure
IdentificationBack Directory
[Name]

4(1H)-PyriMidinone, 5-(4-broMophenyl)-6-hydroxy-
[CAS]

706811-25-8
[Synonyms]

Macitentan Impurity 25
5-(4-Bromophenyl)-4,6-pyrimidinediol
5-(4-broMophenyl)pyriMidine-4,6-diol
5-(4-broMophenyl)pyriMidine-4,6(1H,5H)-dione
5-(4-Bromophenyl)-6-hydroxypyrimidin-4(1H)-one
5-(4-bromophenyl)-4-hydroxy-1H-pyrimidin-6-one
5-(4-bromophenyl)-6-hydroxypyrimidin-4(3H)-one
5-(4-broMophenyl)-6-hydroxy- 4(1H)-PyriMidinone
4(1H)-PyriMidinone, 5-(4-broMophenyl)-6-hydroxy-
[Molecular Formula]

C10H7BrN2O2
[MDL Number]

MFCD28044068
[MOL File]

706811-25-8.mol
[Molecular Weight]

267.08
Chemical PropertiesBack Directory
[density ]

1.74±0.1 g/cm3(Predicted)
[storage temp. ]

2-8°C
[pka]

4.69±0.10(Predicted)
[Appearance]

White to yellow Solid
[InChI]

InChI=1S/C10H7BrN2O2/c11-7-3-1-6(2-4-7)8-9(14)12-5-13-10(8)15/h1-5H,(H2,12,13,14,15)
[InChIKey]

PIUMVXYVNAISNG-UHFFFAOYSA-N
[SMILES]

C1NC(O)=C(C2=CC=C(Br)C=C2)C(=O)N=1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302
[Precautionary statements ]

P280-P305+P351+P338
[REACH Registrations]

Active
[HS Code ]

2933599590
Hazard InformationBack Directory
[Uses]

5-(4-Bromophenyl)pyrimidine-4,6-diol is used in preparation of pharmaceutical intermediate of Macitentan.
[Synthesis]

formamide

77287-34-4

2-(4-BROMOPHENYL)-PROPANEDIOIC ACID, 1,3-MDIETHYL ESTER

149506-35-4

4(1H)-PyriMidinone, 5-(4-broMophenyl)-6-hydroxy-

706811-25-8

To a stirred solution of 100 g of dimethyl 2-(4-bromophenyl)malonate (0.348 mol) dissolved in 400 cm3 methanol at 20-25 °C, 30 g of formamide (0.66 mol) and 30 g of sodium methanolate (0.555 mol) were added sequentially. The reaction mixture was heated to 70 °C and maintained at this temperature until the reaction was complete (monitored by HPLC). After completion of the reaction, methanol was removed by distillation under reduced pressure at 70°C to give a syrupy substance. The syrup was cooled to 25-30 °C and diluted with 2 dm3 water. The pH of the solution was adjusted to 2-2.5 with concentrated hydrochloric acid and this pH was maintained for 45 min. The precipitated solid was collected by filtration and washed with water until the filtrate reached pH 7-7.5. The product was blotted dry and dried under reduced pressure at 100°C to give the crude product 5-(4-bromophenyl)-6-hydroxypyrimidin-4(1H)-one. The crude product was dissolved in 500 cm3 methanol and heated to 60-65°C and kept for 1 hour. The reaction mixture was then cooled to 25-30°C and left to stand for 30 minutes. The resulting solid was filtered, washed with methanol and dried under reduced pressure at 50-55°C to give the pure product 5-(4-bromophenyl)-6-hydroxypyrimidin-4(1H)-one. Yield: 70 g (75.25%); HPLC purity: 99.5%; melting point: 176-180 °C. The spectral data of the obtained compounds were in agreement with literature reports [8].

[References]

[1] Monatshefte fur Chemie, 2018, vol. 149, # 3, p. 653 - 661
Spectrum DetailBack Directory
[Spectrum Detail]

4(1H)-PyriMidinone, 5-(4-broMophenyl)-6-hydroxy-(706811-25-8)1HNMR
706811-25-8 suppliers list
Company Name: Anhui Dexinjia Biopharm Co., Ltd  Gold
Telephone: 0531-82375878 15269101859
Website: www.ahdxj.com/
Company Name: BeiJing Hwrk Chemicals Limted  
Telephone: 0757-86329057 18934348241
Website: www.hwrkchemical.com/
Company Name: Shanghai Yuanding Chem. Sci. & Tech. Co., Ltd.  
Telephone: 21-57721279 18121011378
Website: http://www.shydtec.com
Company Name: Adamas Reagent, Ltd.  
Telephone: 4006009262 13023226327
Website: http://www.tansoole.com
Company Name: Shanghai Feibo Chemical Technology Co., Ltd  
Telephone: 021-58955608,2250286 15921236618
Website: http://www.amanbio.com/
Company Name: Shanghai Hope Chem Co., Ltd.,  
Telephone: +21-18501659228 18501659228
Website: www.hope-chem.com
Company Name: Haoyuan Chemexpress Co., Ltd.  
Telephone: 021-58950125
Website: http://www.chemexpress.com.cn
Company Name: Shanghai MOF Chemical Tech Limited  
Telephone: 13661494087 18964793018
Website: www.chemicalbook.com/ShowSupplierProductsList15875/0_EN.htm
Company Name: ShangHai Zexin Chemical Technology Co., Ltd.  
Telephone: 021-60136491 15901897992
Website: www.chemicalbook.com/ShowSupplierProductsList16069/0_EN.htm
Company Name: Chemfun Medical Technology(Shanghai) Co., Ltd.  
Telephone: 021-67220633 021-54824098
Website: www.chemfun.net
Company Name: Shanghai Xingui Biotechnology Co., Ltd.  
Telephone: 15121041756
Website: www.ansitan.com
Company Name: AN PharmaTech Co Ltd  
Telephone: 86(21)68097365
Website: www.anpharma.net
Company Name: Watson Biotechnology Co.,Ltd  
Telephone: 027-59207879 1972026995 18140587686
Website: http://www.watsonbiotech.cn
Company Name: ZHEJIANG ZETIAN FINE CHEMICALS CO.,LTD  
Telephone: 0571-87322520 19265846165
Website: http://www.zetchem.com
Company Name: SPIRO PHARMA  
Telephone:
Website: www.spiropharma.com.cn
Company Name: Jinan SanZhi Pharmaceutical Technology Co., Ltd.  
Telephone: 15053191807
Website: www.chemicalbook.com/ShowSupplierProductsList19323/0_EN.htm
Company Name: Shanghai YuanYe Biotechnology Co., Ltd.  
Telephone: 18916372613
Website: www.shyuanye.com
Company Name: Shanghai QianYan Bio-technology Co., Ltd  
Telephone: 02781293128
Website: www.chemicalbook.com/ShowSupplierProductsList19348/0_EN.htm
Tags:706811-25-8 Related Product Information
92577-65-6 147962-41-2 146533-41-7 32779-36-5 441798-25-0 1393813-41-6 1642873-03-7 441798-33-0 441796-13-0 556796-88-4 1433875-21-8 149506-35-4