CAS No.8000-10-0,Sodium theophylline glycinate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	8000-10-0
Name:	Sodium theophylline glycinate

Formula:	C₉H₁₂N₅NaO₄
Molecular Weight:	180.164
Synonyms:	Pemophyllin;Bronchoparat;Theophylline sodium glycinate [USAN];Glycine, mixt. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, monosodium salt;THEOPHYLLINE SODIUM GLYCINATE;Theophylline sodium mixture with glycine;Glycine,compounds,mixt. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6- dione sodium salt;
EINECS:	200-385-7
Density:	1.465 g/cm³
Melting Point:	272 - 274oC
Boiling Point:	454.1 °C at 760 mmHg
Flash Point:	228.4 °C
PSA:	138.83000
LogP:	-2.64440

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Specification

The Sodium theophylline glycinate, with the CAS registry number 8000-10-0, is also known as Sodium aminoacetate - 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1:1). This chemical's molecular formula is C₉H₁₂N₅NaO₄ and molecular weight is 277.21. Its IUPAC name and systematic name are the same which is called sodium; 2-aminoacetate; 1,3-dimethyl-7H-purine-2,6-dione. This chemical's classification code is Relaxant [smooth muscle].

Physical properties of Sodium theophylline glycinate: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.11; (8)ACD/KOC (pH 7.4): 18.01; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)Polar Surface Area: 58.44 Å²; (12)Flash Point: 228.4 °C; (13)Enthalpy of Vaporization: 71.36 kJ/mol; (14)Boiling Point: 454.1 °C at 760 mmHg; (15)Vapour Pressure: 1.96E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(C(=O)[O-])N.[Na+]
(2)InChI: InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1
(3)InChIKey: AIJQWRAOMFRHTQ-UHFFFAOYSA-M