Doxapram Hydrochloride - ≥99% , CAS No.113-07-5

CAS: 113-07-5 Cat. No.: D1367122 Formule: C24H30N2O2•(HCl) Poids moléculaire: 378.513646 PubChem CID: 64647

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%

Noms et identifiants

Sourires canoniques

CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4.Cl

IUPAC Name

1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one;hydrochloride

InChIKey

MBGXILHMHYLZJT-UHFFFAOYSA-N

INCHI

1S/C24H30N2O2.ClH/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22H,2,13-19H2,1H3;1H

Isomères SMILES

CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4.Cl

PubChem CID

64647

Poids moléculaire

378.513646

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpyrrolidines Aralkylamines Morpholines N-alkylpyrrolidines Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Trialkylamines Amino acids and derivatives Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - 3-phenylpyrrolidine - Aralkylamine - Morpholine - Oxazinane - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Carboxamide group - Tertiary amine - Lactam - Amino acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organic oxygen compound - Hydrochloride - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: hydrochloride

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

Propriétés chimiques et physiques

• Poids moléculaire: 415.000 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 414.207 Da
• Monoisotopic Mass: 414.207 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 487.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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