CAS No.172529-93-0,[2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl]propanedioic acid dimethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	172529-93-0
Name:	[2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl]propanedioic acid dimethyl ester
Article Data:	2

Formula:	C₁₂H₁₄ClN₅O₄
Molecular Weight:	327.727
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;
EINECS:	1312995-182-4
Density:	1.594 g/cm³
Melting Point:	115-116 °C
Boiling Point:	557.044 °C at 760 mmHg
Flash Point:	290.69 °C
PSA:	122.22000
LogP:	0.99540

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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 C₁₂H₁₄ClN₅O₄and 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