Acefylline
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Acefylline
structure -
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CAS No:
652-37-9
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Formula:
C9H10N4O4
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Chemical Name:
Acefylline
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Synonyms:
7H-Purine-7-acetic acid,1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;Purine-7-acetic acid,1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-;1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid;7-Theophyllineacetic acid;7-(Carboxymethyl)theophylline;1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid;7-Theophyllinylacetic acid;Theophyllineacetic acid;Acefylline;Acephylline;N-7-Theophyllineacetic acid;Carboxymethyltheophylline;NSC 52996;2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid;2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid;2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)acetic acid
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CAS No:
Description
Acefylline is an adenosine receptor antagonist.
2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid is an oxopurine.
Characteristics
95.7
-0.8
White Crystalline Solid
1.6±0.1 g/cm3
271 °C
555.7°C at 760 mmHg
289.9±31.8 °C
1.714
Refrigerator
Safety Information
2
R36/37/38
S26-S36
UO7451300
Xi:Irritant;
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (19.23%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 63 companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Acefylline Use and Manufacturing
General procedure: LiOHInto a 3L reaction bottle, 1500 ml of pure water and 44 g (l. Heating up to 40 ° C, the input of 198g (1. Omol) N, N-1, 3-dimethyl-4-amino-5-formyl urea urea (referred to as dimethyl FAU, Shanghai Pharmaceutical Co., ). Continue to heat up to 90 ° C, measured liquid PH value of 11, at 90 ~ 95 ° C for half an hour, sodium chloroacetate 128g (1. lmol) dissolved in 500g of pure water solution, down to 55 ~ 65 ° C, Dropping an aqueous solution of sodium chloroacetate for about 0.5 h, clarifying the solution and adding 20percent aqueous solution of Na2CO3 to keep the pH of the reaction liquid at 8 to 12 and keeping it at 55 to 65 ° C while adding TLC254 to detect theophylline sodium salt Until the raw material point theophylline sodium salt completely disappeared (Rf = 0.7; Rfigss ^ = 0.4), reaction 2 hours, repeat the measurement of PH: 8 ~ 12.Cooling to 60 ~ 65 ° C by adding 50percent sulfuric acid, adjust the PH of 2 ~ 2. 5, a large number of white solid precipitation, stirring for half an hour re-measured PH value unchanged. And then filter the mother liquor, the wet goods into 1000ml of pure water, heated to 50 ~ 55 ° C hot filter, and then the amount of 50 ~ 55 ° C pure water washing, drying, in acetic acid theophylline finished 218g, yield 91. 5percent, HPLC content of 99. 95percent.
Bronchospasm;Adenosine receptor antagonist A xanthine derivative with bronchodilator activity. Typically combined as salt component with other medications such as Ambroxol to treat bronchial and pulmonary diseases.
Computed Properties
Molecular Weight:238.20
XLogP3:-0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:238.07020481
Monoisotopic Mass:238.07020481
Topological Polar Surface Area:95.7
Heavy Atom Count:17
Complexity:385
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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