Maropitant Citrate - ≥95% , CAS No.359875-09-5

CAS: 359875-09-5 Cat. No.: M1331388 Fórmula: C₃₈H₅₀N₂O₉ Peso molecular: 678.8 Número CE: 837-630-8 PubChem CID: 204107

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC(C)(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O

IUPAC Name

(2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate

InChIKey

PGVSXRHFXJOMGW-YBZGWEFGSA-N

INCHI

1S/C32H40N2O.C6H8O7.H2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10;/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/t30-,31-;;/m0../s1

SMILES isoméricas

CC(C)(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O

PubChem CID

204107

Peso molecular

678.8

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: Tricarboxylic acids and derivatives Phenylpropanes Quinuclidines Phenylmethylamines Phenoxy compounds Methoxybenzenes Anisoles Benzylamines Alkyl aryl ethers Aminopiperidines Aralkylamines Alpha hydroxy acids and derivatives Tertiary alcohols Trialkylamines Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Diphenylmethane - Phenylpropane - Tricarboxylic acid or derivatives - Phenylmethylamine - Quinuclidine - Phenol ether - Phenoxy compound - Methoxybenzene - Benzylamine - Anisole - Alkyl aryl ether - Aralkylamine - 3-aminopiperidine - Hydroxy acid - Piperidine - Alpha-hydroxy acid - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Amine - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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: 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

Propriedades químicas e físicas

• Peso molecular: 678.800 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 13
• Exact Mass: 678.352 Da
• Monoisotopic Mass: 678.352 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 848.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 3

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