Name: 8-BROMOGUANINE
SKU: 3066-84-0

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Basic Information

Molecular Structure:
CAS No.:	3066-84-0
Name:	8-BROMOGUANINE
Article Data:	4

Formula:	C₅H₄BrN₅O
Molecular Weight:	230.024
Synonyms:	6H-Purin-6-one,2-amino-8-bromo-1,7-dihydro- (9CI);Guanine, 8-bromo- (6CI,7CI,8CI);2-Amino-8-bromopurine-6-ol;8-Bromoguanine;NSC 7845;
EINECS:	221-320-9
Density:	2.82 g/cm³
Boiling Point:	574.2 °C at 760 mmHg
Flash Point:	301.1 °C
Solubility:	Soluble in alkalis, hot water, DMSO; insoluble in alcohol, ether and chloroform
Appearance:	White to off white crystalline powder
Hazard Symbols:	Xn,T
Risk Codes:	20/21/22-36/37/38-43-25
Safety:	26-36-45-36/37
PSA:	100.45000
LogP:	0.57210

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Specification

The CAS registry number of 6H-Purin-6-one,2-amino-8-bromo-1,9-dihydro- is 3066-84-0. This chemical is also named as 6H-Purin-6-one,2-amino-8-bromo-1,7-dihydro- (9CI). In addition, its molecular formula is C₅H₄BrN₅O and molecular weight is 230.0222. Its IUPAC name is called 2-amino-8-bromo-3,7-dihydropurin-6-one.

Physical properties about 6H-Purin-6-one,2-amino-8-bromo-1,9-dihydro- are: (1)ACD/LogP: -0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.73; (4)ACD/LogD (pH 7.4): -0.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.48; (8)ACD/KOC (pH 7.4): 5.85; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 2.087; (13)Molar Refractivity: 43.02 cm³; (14)Molar Volume: 81.4 cm³; (15)Surface Tension: 126.6 dyne/cm; (16)Density: 2.82 g/cm³; (17)Flash Point: 301.1 °C; (18)Enthalpy of Vaporization: 86.04 kJ/mol; (19)Boiling Point: 574.2 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/N=C(\Nc1nc(Br)nc12)N
(2)InChI: InChI=1/C5H4BrN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)
(3)InChIKey: CRYCZDRIXVHNQB-UHFFFAOYAY