CAS No.31383-66-1,1-[(2-Hydroxyethoxy)Methyl]adenine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	31383-66-1
Name:	1-[(2-Hydroxyethoxy)Methyl]adenine
Article Data:	15

Formula:	C₈H₁₁N₅O₂
Molecular Weight:	209.208
Synonyms:	2-[(6-Amino-9H-purin-9-yl)methoxy]ethanol;
Density:	1.61 g/cm³
Boiling Point:	496.1 °C at 760 mmHg
Flash Point:	253.9 °C

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Specification

The CAS registry number of Ethanol, 2-(6-amino-9H-purin-9-yl)methoxy- is 31383-66-1. This chemical is also named as 2-(6-Amino-purin-9-ylmethoxy)-ethanol. In addition, its molecular formula is C₈H₁₁N₅O₂ and molecular weight is 209.2052. Its systematic name and IUPAC name are the same which is called 2-[(6-amino-9H-purin-9-yl)methoxy]ethanol.

Physical properties about Ethanol, 2-(6-amino-9H-purin-9-yl)methoxy- are: (1)ACD/LogP: -1.51; (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): 3.51; (6)ACD/KOC (pH 7.4): 3.62; (7)#H bond acceptors: 7; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.725; (11)Molar Refractivity: 51.58 cm³; (12)Molar Volume: 129.8 cm³; (13)Surface Tension: 72.5 dyne/cm; (14)Density: 1.61 g/cm³; (15)Flash Point: 253.9 °C; (16)Enthalpy of Vaporization: 80.44 kJ/mol; (17)Boiling Point: 496.1 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(c2ncn(c2nc1)COCCO)N
(2)InChI: InChI=1/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)
(3)InChIKey: PEIRNIBZTBBIHT-UHFFFAOYAH