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2-Pyrimidinol, 5-bromo-

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Name

2-Pyrimidinol, 5-bromo-

EINECS 253-896-2
CAS No. 214290-49-0 Density 2 g/cm3
PSA 46.01000 LogP 0.94470
Solubility N/A Melting Point 230 °C (dec.)(lit.)
Formula C4H3BrN2O Boiling Point 371.3 °C at 760 mmHg
Molecular Weight 174.985 Flash Point 178.4 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 214290-49-0 (5-BROMO-2-HYDROXYPYRIMIDINE) Hazard Symbols IrritantXi
Synonyms

2(1H)-PYRIMIDINONE,5-BROMO;5-BROMO-2-PYRIMIDINOL;5-Bromopyrimidin-2-one;2-PyriMidinol,5-broMo;5-BROMO-2(1H)-PYRIMIDINONE;5-Bromopyrimidin-2-ol;2-HYDROXY-5-BROMOPYRIMIDINE;

Article Data 18

2-Pyrimidinol, 5-bromo- Specification

Ths 2-Pyrimidinol, 5-bromo- is an organic compound with the formula C4H3BrN2O. The IUPAC name of this chemical is 5-bromo-1H-pyrimidin-2-one. With the CAS registry number 214290-49-0, it is also named as 5-Bromo-2-hydroxypyrimidine. The product's categories are Pyridines, Pyrimidines, Purines and Pteredines; Pharmacetical. In addition, the molecular weight is 174.98.

The other characteristics of 2-Pyrimidinol, 5-bromo- can be summarized as: (1)ACD/LogP: -1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.26; (4)ACD/LogD (pH 7.4): -1.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.89; (8)ACD/KOC (pH 7.4): 4.85; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 32.94 cm3; (15)Molar Volume: 87.3 cm3; (16)Surface Tension: 59.6 dyne/cm; (17)Enthalpy of Vaporization: 64.26 kJ/mol; (18)Vapour Pressure: 4.87E-06 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 173.942875; (21)MonoIsotopic Mass: 173.942875; (22)Topological Polar Surface Area: 41.5; (23)Heavy Atom Count: 8; (24)Complexity: 173.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure. 
1. SMILES:c1c(cnc(=O)[nH]1)Br
2. InChI:InChI=1/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8) 
3. InChIKey:VTUDATOSQGYWML-UHFFFAOYAU
4. Std. InChI:InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
5. Std. InChIKey:VTUDATOSQGYWML-UHFFFAOYSA-N

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