Niraparib hydrochloride - ≥98% , CAS No.1038915-64-8

CAS: 1038915-64-8 Cat. No.: N302124 Molecular Weight: 356.85 EC Number: 112-750-7

GRADE & PURITY ≥98%

Synonyms

EX-A1407 | AC-35440 | (S)-2-(4-(Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide hydrochloride | MK-4827 (HCl) | MK 4827 | MK 4827 hydrochloride | DTXSID60146130 | MFCD20502397 | 2-(4-((3S)-Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide hydrochloride |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

MK-4827(Niraparib) Hcl is a selective inhibitor of PARP1/PARP2 with IC50 of 3.8 nM/2.1 nM; with great activity in cancer cells with mutant BRCA-1 and BRCA-2; >330-fold selective against PARP3, V-PARP and Tank1.

Specifications

Synonyms

EX-A1407 | AC-35440 | (S)-2-(4-(Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide hydrochloride | MK-4827 (HCl) | MK 4827 | MK 4827 hydrochloride | DTXSID60146130 | MFCD20502397 | 2-(4-((3S)-Piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide hydrochloride |

Specifications & Purity

≥98%

Storage

Store at -20°C

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

• Pubchem Sid: 504770367
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770367
• Canonical Smiles: C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N.Cl
• IUPAC Name: 2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;hydrochloride
• InChIKey: YXYDNYFWAFBCAN-PFEQFJNWSA-N
• INCHI: 1S/C19H20N4O.ClH/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);1H/t14-;/m1./s1
• Isomeric SMILES: C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N.Cl
• Molecular Weight: 356.85
• Reaxy-Rn: 19395264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19395264&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrazoles Indazoles Aralkylamines Benzene and substituted derivatives Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Phenylpyrazole - Benzopyrazole - Indazole - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Azacycle - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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: 356.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 356.14 Da
• Monoisotopic Mass: 356.14 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 449.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3