Paliperidone palmitate - Moligand™,≥99% , Serotonin 2a (5-HT2a) receptor antagonist, CAS No.199739-10-1, Serotonin 2a (5-HT2a) receptor antagonist

CAS: 199739-10-1 Cat. No.: H302700 Molecular Weight: 664.89 EC Number: 682-873-3

GRADE & PURITY Moligand™, ≥99%

Synonyms

UNII-R8P8USM8FR | PALIPERIDONE PALMITATE [WHO-DD] | Q27157250 | AKOS030526057 | Trinza | 1,10-Trimethylene-8-methyl-1,2,3,4-tetrahydropyrazino(1,2-a)indole hydrochloride | (8R,9S,13S,14S,16R)-3,16-DIHYDROXY-13-METHYL-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCL

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

UNII-R8P8USM8FR | PALIPERIDONE PALMITATE [WHO-DD] | Q27157250 | AKOS030526057 | Trinza | 1, 10-Trimethylene-8-methyl-1, 2, 3, 4-tetrahydropyrazino(1, 2-a)indole hydrochloride | (8R, 9S, 13S, 14S, 16R)-3, 16-DIHYDROXY-13-METHYL-7, 8, 9, 11, 12, 14, 15, 16-OCTAHYDRO-6H-CYCL

Specifications & Purity

Moligand™, ≥99%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Serotonin 2a (5-HT2a) receptor antagonist

Purity

≥99%

Product Properties

• ALogP: 10.1

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
• IUPAC Name: [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate
• InChIKey: VOMKSBFLAZZBOW-UHFFFAOYSA-N
• INCHI: 1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
• Molecular Weight: 664.89
• Reaxy-Rn: 15026585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15026585&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Benzisoxazoles Aralkylamines Pyrimidones Fatty acid esters Pyridines and derivatives Piperidines Aryl fluorides Benzenoids Heteroaromatic compounds Isoxazoles Trialkylamines Amino acids and derivatives Carboxylic acid esters Lactams Azacyclic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Benzisoxazole - Fatty acid ester - Pyrimidone - Aralkylamine - Aryl fluoride - Aryl halide - Piperidine - Pyridine - Pyrimidine - Benzenoid - Fatty acyl - Heteroaromatic compound - Azole - Isoxazole - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid ester - Amino acid or derivatives - Lactam - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Oxacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: organofluorine compound - fatty acid ester - pyridopyrimidine - 1,2-benzoxazoles - heteroarylpiperidine

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

• Sensitivity: Air、Light、Heat and Moisture sensitive
• Melt Point(°C): 115.0— 119.0°C
• Molecular Weight: 664.900 g/mol
• XLogP3: 10.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 20
• Exact Mass: 664.436 Da
• Monoisotopic Mass: 664.436 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1090.000
• 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: 1