Name: Xanthine sodium salt
SKU: 1196-43-6

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Basic Information

Molecular Structure:
CAS No.:	1196-43-6
Name:	Xanthine sodium salt

Formula:	C₅H₃N₄NaO₂
Molecular Weight:	174.09
Synonyms:	1H-Purine-2,6-dione,3,7-dihydro-, monosodium salt (9CI);Xanthine, monosodium salt (8CI);Sodiumxanthinate;
EINECS:	272-117-7
Boiling Point:	648.6 °C at 760 mmHg
Flash Point:	346.1 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-68/20/21/22
Safety:	36/37
PSA:	97.49000
LogP:	-0.21000

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Specification

The Xanthine sodium salt, with the CAS registry number 1196-43-6, is also known as 2,6-Dihydroxypurine sodium salt. This chemical's molecular formula is C₅H₃N₄NaO₂ and molecular weight is 174.09. What's more, its systematic name is called Sodium 6-oxo-6,7-dihydro-3H-purin-2-olate.

Physical properties about Xanthine sodium salt are: (1)ACD/LogP: -1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.8; (4)ACD/LogD (pH 7.4): -3.84; (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: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 70.72 Å²; (13)Flash Point: 346.1 °C; (14)Enthalpy of Vaporization: 100.49 kJ/mol; (15)Boiling Point: 648.6 °C at 760 mmHg; (16)Vapour Pressure: 1.04E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]/C2=N/C(=O)c1c(ncn1)N2
(2)InChI: InChI=1/C5H4N4O2.Na/c10-4-2-3(7-1-6-2)8-5(11)9-4;/h1H,(H3,6,7,8,9,10,11);/q;+1/p-1
(3)InChIKey: HKDXLLDCXWUUKY-REWHXWOFAS