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

CAS: 359875-09-5 Cat. No.: M1331388 Molecular Weight: 678.8 EC Number: 837-630-8 PubChem CID: 204107

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: 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
• Molecular Weight: 678.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• 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: 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: 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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