Ambroxol acefyllinate , CAS No.96989-76-3

CAS: 96989-76-3 Cat. No.: A1049878 Molecular Weight: 616.3 EC Number: 684-863-4 PubChem CID: 176595

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ACTIVATOR

Names and Identifiers

• Canonical Smiles: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O
• IUPAC Name: 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
• InChIKey: IPUHJDQWESJTGD-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O
• PubChem CID: 176595
• Molecular Weight: 616.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines 2-bromoanilines Cyclohexylamines Cyclohexanols Bromobenzenes Aralkylamines Aryl bromides Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Dialkylamines Primary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Aniline or substituted anilines - 2-bromoaniline - Phenylmethylamine - Benzylamine - Aralkylamine - Halobenzene - Cyclohexylamine - Cyclohexanol - Bromobenzene - Aryl halide - Aryl bromide - Cyclic alcohol - Secondary alcohol - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 616.300 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 616.047 Da
• Monoisotopic Mass: 614.049 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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