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Acefylline piperazinate (18833-13-1)

Identification
Name:Acefylline piperazinate
Synonyms:Theophyllin-7-acetic acid piperazine salt;Piperazine 7-theophyllineacetate;Etophylate;Piperazine theophyllineacetate;Acefyllin piperazinate;Piperazine theophylline ethanoate;1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid compd. with piperazine;Etaphylline;Etaphydel;7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with piperazine;Minophylline;Acepifylline;Acefyllinpiperazinum;Acefylline piperazine [DCF:INN];Aethaphyllinium;Acefylline piperazine salt;7H-Purine-7-acetic acid,1,2,3,6-tetrahydro-1,3-dimethyl-2,6- dioxo-,compd. with piperazine;Acefyllinum piperazinum [INN-Latin];
CAS:18833-13-1
EINECS: 242-614-3
Molecular Formula: 2(C9H10N4O4).C4H10N2
Molecular Weight: 562.54
InChI: InChI=1/2C9H10N4O4.C4H10N2/c2*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h2*4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2
Molecular Structure: (2(C9H10N4O4).C4H10N2) Theophyllin-7-acetic acid piperazine salt;Piperazine 7-theophyllineacetate;Etophylate;Piperazine the...
Properties
Flash Point: 289.9°C
Boiling Point: 555.7°Cat760mmHg
Density:g/cm3
Appearance:COA
Specification:

The Acefylline piperazinate is an organic compound with the formula 2(C9H10N4O4).C4H10N2. The IUPAC name of this chemical is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid; piperazine. With the CAS registry number 18833-13-1, it is also named as (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid - piperazine (2:1). The classification code are Anti-Asthmatic Agents; Autonomic Agents; Bronchodilator Agents; Drug / Therapeutic Agent; Peripheral Nervous System Agents; Respiratory System Agents.

Physical properties about Acefylline piperazinate are: (1)ACD/LogP: -0.49; (2)ACD/LogD (pH 5.5): -2.14; (3)ACD/LogD (pH 7.4): -3.83; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 8; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 84.74 Å2; (12)Flash Point: 289.9 °C; (13)Enthalpy of Vaporization: 88.08 kJ/mol; (14)Boiling Point: 555.7 °C at 760 mmHg; (15)Vapour Pressure: 3.48E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(c1ncn(c1C(=O)N2C)CC(=O)O)C.O=C2N(c1ncn(c1C(=O)N2C)CC(=O)O)C.N1CCNCC1
(2)InChI: InChI=1/2C9H10N4O4.C4H10N2/c2*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h2*4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2
(3)InChIKey: HAAJFUJFGYCCPU-UHFFFAOYAH
(4)Std. InChI: InChI=1S/2C9H10N4O4.C4H10N2/c2*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h2*4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2
(5)Std. InChIKey: HAAJFUJFGYCCPU-UHFFFAOYSA-N

Flash Point: 289.9°C
Safety Data
 

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