Maropitant - ≥98% , CAS No.147116-67-4

CAS: 147116-67-4 Cat. No.: M124950 Molecular Weight: 468.67 EC Number: 831-973-7

GRADE & PURITY ≥98%

Synonyms

(2S,3S)-2-Benzhydryl-N-(5-tert-butyl-2-methoxybenzyl) quinuclidin-3-amine | HY-10053 | SCHEMBL4191004 | 1-Azabicyclo[2.2.2]octan-3-amine, N-[[5-(1,1-dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)-, (2S,3S)- | Cerenia Tablets | XFA11667 | DTXSID

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2S, 3S)-2-Benzhydryl-N-(5-tert-butyl-2-methoxybenzyl) quinuclidin-3-amine | HY-10053 | SCHEMBL4191004 | 1-Azabicyclo[2.2.2]octan-3-amine, N-[[5-(1, 1-dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)-, (2S, 3S)- | Cerenia Tablets | XFA11667 | DTXSID

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Maropitant is a neurokinin (NK1) receptor antagonist. Maropitant is the first NK1 receptor antagonist developed to treat and prevent emesis in dogs. Treatment with 1 mg/kg Maropitant citrate, significantly reduced the size of ulcerative d

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

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
• IUPAC Name: (2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• InChIKey: OMPCVMLFFSQFIX-CONSDPRKSA-N
• INCHI: 1S/C32H40N2O/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/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/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
• Molecular Weight: 468.67
• Reaxy-Rn: 14618366
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14618366&ln=

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: Phenylpropanes Quinuclidines Phenylmethylamines Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Aralkylamines Aminopiperidines Alkyl aryl ethers Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Phenylpropane - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Quinuclidine - Methoxybenzene - Alkyl aryl ether - 3-aminopiperidine - Aralkylamine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Ether - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organopnictogen 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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Sensitivity: Air and heat sensitive
• Melt Point(°C): 134 °C
• Molecular Weight: 468.700 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 468.314 Da
• Monoisotopic Mass: 468.314 Da
• Topological Polar Surface Area: 24.500 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 620.000
• 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: 1