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Cas Database |
| Name |
Dimethyl [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]malonate |
EINECS | 1312995-182-4 |
| CAS No. | 172529-93-0 | Density | 1.594 g/cm3 |
| PSA | 122.22000 | LogP | 0.99540 |
| Solubility | N/A | Melting Point |
115-116 °C |
| Formula | C12H14ClN5O4 | Boiling Point | 557.044 °C at 760 mmHg |
| Molecular Weight | 327.727 | Flash Point | 290.69 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Propanedioicacid, [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, dimethyl ester (9CI);Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate;Dimethyl [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]malonate;[2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl]propanedioic acid dimethyl ester; |
Article Data | 2 |
Dimethyl [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]malonate Specification
The CAS register number of Dimethyl [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]malonate is 172529-93-0. It also can be called as [2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl]propanedioic acid dimethyl ester and the systematic name about this chemical is dimethyl [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate. The molecular formula about this chemical is C12H14ClN5O4 and molecular weight is 327.72.
Physical properties about Dimethyl [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]malonate are: (1)ACD/LogP: -0.07; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 42; (5)ACD/KOC (pH 7.4): 42; (6)#H bond acceptors: 9; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 122.22Å2; (10)Index of Refraction: 1.666; (11)Molar Refractivity: 76.495 cm3; (12)Molar Volume: 205.64 cm3; (13)Polarizability: 30.325x10-24cm3; (14)Surface Tension: 59.919 dyne/cm; (15)Enthalpy of Vaporization: 83.876 kJ/mol; (16)Boiling Point: 557.044 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(C(=O)OC)CCn1c2nc(nc(Cl)c2nc1)N
(2)InChI: InChI=1/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)
(3)InChIKey: SALNWJHEVGXTER-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)
(5)Std. InChIKey: SALNWJHEVGXTER-UHFFFAOYSA-N
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