Acebrophylline

Basic Information

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CAS Number

96989-76-3

Molecular Formula

C22H28Br2N6O5

Molecular Weight

616.31 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O

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)

InChIKey

IPUHJDQWESJTGD-UHFFFAOYSA-N

LogP

1.7052000000000003

Topological Polar Surface Area

157.40000000000003 Å²

Hydrogen Bond Donor/Acceptor

5 / 11

Complexity

645

Synonyms & References

English

AKOS015899892
AMBROXOL ACEFYLLINATE [WHO-DD]
Ambromucil pound>>Ambroxol-theophylline-7-acetate
SCHEMBL1650322
DTXSID60914235
DB13141
179118-73-1
(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid--4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol (1/1)
ambroxol-theophylline-7-acetate
96989-76-3
Ambromucil
Cyclohexanol, 4-(((2-amino-3,5-dibromophenyl)methyl)amino)-, trans-, mono(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetate) (salt)
acebrophylline
0HM1E174TN
Ambroxol theophyllinate
Surfolase
AMBROXOL THEOPHYLLINATE [WHO-DD]
Ambroxol acefyllinate
IPUHJDQWESJTGD-UHFFFAOYSA-N
Ambroxol theophyllinacetate
Broncomnes
4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
PD053871
BCP28655
Q19607226
AMBROXOL ACEFYLLINATE [MART.]
GLXC-26022
CHEMBL4297663
4-((2-amino-3,5-dibromobenzyl)amino)cyclohexan-1-ol 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid; 4-[(2-amino-3,5-dibromophenyl)(methyl)amino]cyclohexan-1-ol
UNII-0HM1E174TN

MDL Number

MFCD16621057

FAQ

What regulatory guidelines apply to Acebrophylline (CAS: 96989-76-3)?

Acebrophylline (CAS: 96989-76-3) falls under the guidelines of the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), requiring appropriate hazard communication. In Europe, it is subject to the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) regulations. In the USA, it is regulated by the Food and Drug Administration (FDA) and the Environmental Protection Agency (EPA) for its safe handling and disposal.

Are there alternatives to Acebrophylline (CAS: 96989-76-3) in synthesis?

Yes, there are alternatives to Acebrophylline (CAS: 96989-76-3) in synthesis. Commonly, other bronchodilators like theophylline or formoterol may be used. Researchers may also explore novel analogs or isomers that offer similar pharmacological effects but with enhanced safety profiles or better absorption properties.

What is the market or research trend for Acebrophylline (CAS: 96989-76-3)?

The market for Acebrophylline (CAS: 96989-76-3) is stable, driven by its use in the treatment of chronic obstructive pulmonary disease (COPD) and asthma. Research is increasingly focusing on its potential in other respiratory conditions, such as chronic bronchitis. Market trends indicate a steady demand, with slight growth expected due to its effectiveness and safety profile.

How should waste containing Acebrophylline (CAS: 96989-76-3) be handled?

Waste containing Acebrophylline (CAS: 96989-76-3) should be collected in appropriate, labeled containers and disposed of according to local regulations. For small quantities, incineration is an option. For larger volumes, professional waste disposal services should be utilized. Environmental protection measures include ensuring no waste enters water systems and following all safety precautions during handling.