Ambroxol acefyllinate , CAS No.96989-76-3

CAS: 96989-76-3 Cat. No.: A1049878 Formula: C₁₃H₁₈Br₂N₂O•C₉H₁₀N₄O₄ Peso molecolare: 616.3 Numero EC: 684-863-4 PubChem CID: 176595

Storage

Room temperature

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

ACTIVATOR

Nomi e identificatori

Sorrisi canonici

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)

Isomeri 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

Peso molecolare

616.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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

XLogP3

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 96989-76-3, the molecular formula is C13H18Br2N2O?C9H10N4O4, and the molecular weight is 616.3 g/mol. InChIKey IPUHJDQWESJTGD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.