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EINECS 218-806-8
CAS No. 2240-25-7 Density 2.25 g/cm3
Solubility Melting Point 240-243 °C (dec.)(lit.)
Formula C4H4BrN3O Boiling Point
Molecular Weight 189.9981 Flash Point
Transport Information Appearance slightly yellow
Safety 24/25-22 Risk Codes
Molecular Structure Molecular Structure of 2240-25-7 (2(1H)-Pyrimidinone,6-amino-5-bromo-) Hazard Symbols

2(1H)-Pyrimidinone,4-amino-5-bromo- (9CI);Cytosine, 5-bromo- (6CI,7CI,8CI);4-Amino-5-bromo-2-hydroxypyrimidine;5-Bromocytosine;


5-Bromocytosine Specification

The 5-Bromocytosine, with CAS registry number 2240-25-7, has the systematic name of 6-amino-5-bromopyrimidin-2(1H)-one. This chemical is a kind of light yellow amorphous powder. When use this chemical, do not breathe dust and avoid contact with skin and eyes. What's more, its EINECS is 218-806-8. The main use of this chemical is for organic reagent and medicines intermediates.

Physical properties of 5-Bromocytosine: (1)ACD/LogP: -1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.93; (4)ACD/LogD (pH 7.4): -1.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.11; (8)ACD/KOC (pH 7.4): 1.93; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.91 Å2; (13)Index of Refraction: 1.765; (14)Molar Refractivity: 34.85 cm3; (15)Molar Volume: 84.2 cm3; (16)Polarizability: 13.81×10-24cm3; (17)Surface Tension: 77.5 dyne/cm.

Preparation: this chemical can be prepared by 4-amino-1H-pyrimidin-2-one. This reaction will need reagents LiBr, NaHCO3 and solvent acetonitrile.  The yield is about 73%.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC=1\C=N/C(=O)NC=1N
(2)InChI: InChI=1/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
(4)Std. InChI: InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)

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