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| CAS No.: | 30377-37-8 |
|---|---|
| Name: | 6-amino-1H-purine-2,8(3H,7H)-dione |
| Molecular Structure: | |
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| Formula: | C5H5N5O2 |
| Molecular Weight: | 167.127 |
| Synonyms: | 2,8-Dihydroxyadenine;6-Amino-1H-purine-2,8(3H,7H)-dione;6-Amino-9H-purine-2,8-diol;6-Amino-7H-purine-2,8-diol;6-Amino-2,8-dihydroxypurine; |
| EINECS: | 250-158-1 |
| Density: | 2.52 g/cm3 |
| Boiling Point: | 852.7 °C at 760 mmHg |
| Flash Point: | 469.5 °C |
| Solubility: | 2.2mg/L(25 oC) |
| PSA: | 120.94000 |
| LogP: | -0.07250 |
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Specification
The 1H-Purine-2,8(3H,7H)-dione,6-amino-, with the CAS registry number 30377-37-8, is also known as 2,8-Dihydroxyadenine. Its EINECS number is 250-158-1. This chemical's molecular formula is C5H5N5O2 and molecular weight is 167.13. What's more, its systematic name is 6-amino-1H-purine-2,8(7H,9H)-dione.
Physical properties of 1H-Purine-2,8(3H,7H)-dione,6-amino- are: (1)ACD/LogP: -2.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.43; (4)ACD/LogD (pH 7.4): -4.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 59.46 Å2; (13)Index of Refraction: 2.156; (14)Molar Refractivity: 36.31 cm3; (15)Molar Volume: 66.1 cm3; (16)Polarizability: 14.39×10-24cm3; (17)Surface Tension: 160 dyne/cm; (18)Density: 2.52 g/cm3; (19)Flash Point: 469.5 °C; (20)Enthalpy of Vaporization: 128.15 kJ/mol; (21)Boiling Point: 852.7 °C at 760 mmHg; (22)Vapour Pressure: 1.68E-30 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N/C/1=N/C(=O)N\C(=C\1N2)N
(2)Std. InChI: InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)
(3)Std. InChIKey: XFBOJHLYDJZYSP-UHFFFAOYSA-N