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| CAS No.: | 40769-68-4 |
|---|---|
| Name: | 4(1H)-Pyrimidinone, 2-amino-5-hydroxy- (9CI) |
| Molecular Structure: | |
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| Formula: | C4H5N3O2 |
| Molecular Weight: | 127.103 |
| Synonyms: | 2-Amino-4,5-dihydroxypyrimidine;2-Amino-4,5-pyrimidinediol;5-Hydroxyisocytosine;NSC 95957;4(1H)-Pyrimidinone, 2-amino-5-hydroxy- (9CI);4,5-Pyrimidinediol,2-amino- (6CI,7CI); |
| Density: | 1.84 g/cm3 |
| Melting Point: | >300 °C(Solv: water (7732-18-5)) |
| Boiling Point: | 480.3 °C at 760 mmHg |
| Flash Point: | 244.3 °C |
| PSA: | 92.00000 |
| LogP: | -0.36110 |
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Specification
The 4(3H)-Pyrimidinone, 2-amino-5-hydroxy-, with the CAS registry number 40769-68-4, is also known as 4(1H)-Pyrimidinone, 2-amino-5-hydroxy- (9CI). It belongs to the product category of Pyrimidine. This chemical's molecular formula is C4H5N3O2 and molecular weight is 127.1014. What's more, its systematic name is called 2-Amino-5-hydroxypyrimidin-4(3H)-one.
Physical properties about 4(3H)-Pyrimidinone, 2-amino-5-hydroxy- are: (1)ACD/LogP: -1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.14 Å2; (11)Index of Refraction: 1.752; (12)Molar Refractivity: 28.15 cm3; (13)Molar Volume: 68.9 cm3; (14)Surface Tension: 89.4 dyne/cm; (15)Density: 1.84 g/cm3; (16)Flash Point: 244.3 °C; (17)Enthalpy of Vaporization: 77.32 kJ/mol; (18)Boiling Point: 480.3 °C at 760 mmHg; (19)Vapour Pressure: 7.53E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C(/O)=C\N=C(\N)N1
(2) InChI: InChI=1/C4H5N3O2/c5-4-6-1-2(8)3(9)7-4/h1,8H,(H3,5,6,7,9)
(3) InChIKey: ZMXIVNPDKWXQBH-UHFFFAOYAO