CAS No.96989-76-3,2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	96989-76-3
Name:	2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid

Formula:	C₁₃H₁₈Br₂N₂O^.C₉H₁₀N₄O₄
Molecular Weight:	616.31
Synonyms:	Acebrophylline;1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid with trans-4-[[(2-Amino-3,5-dibromophenyl)methyl]amino]cyclohexanol;
Boiling Point:	468.6 °C at 760 mmHg
Flash Point:	237.2 °C
PSA:	99.12000
LogP:	-1.48170

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Specification

The Acebrophylline, its cas register number is 96989-76-3. It also can be called as 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid with trans-4-[[(2-Amino-3,5-dibromophenyl)methyl]amino]cyclohexanol and the IUPAC name about this chemical is 4-[(2-Amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol; 2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)acetic acid.

Following are the chemical properties about Acebrophylline: (1)#H bond acceptors: 3; (2)#H bond donors: 4; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 15.71 ?2; (5)Enthalpy of Vaporization: 77 kJ/mol; (6)Vapour Pressure: 1.38E-09 mmHg at 25°C

Acebrophylline is an airway mucus regulator with antiinflammatory action. The drug's approach involves several points of attack in obstructive airway disease. The molecule contains ambroxol, which facilitates various steps in the biosynthesis of pulmonary surfactant, theophylline-7 acetic acid whose carrier function raises blood levels of ambroxol, thus rapidly and intensely stimulating surfactant production. The resulting reduction in the viscosity and adhesivity of the mucus greatly improves ciliary clearance. By deviating phosphatidylcholine towards surfactant synthesis, making it no longer available for the synthesis of inflammatory mediators such as the leukotrienes, acebrophylline also exerts an inflammatory effect. This is confirmed in vivo by the reduction in aspecific bronchial hyperresponsiveness in patients with stable bronchial asthma.

This chemical can be described computed from structure:
(1)Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O
(2)InChI: InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)
(3)InChIKey: IPUHJDQWESJTGD-UHFFFAOYSA-N