6-Benzyl-1,2,4,5,6,7-hexahydropyrazolo[3,4-c]pyridin-3-one - ≥98% , CAS No.909187-64-0

CAS: 909187-64-0 Cat. No.: B188032 Molecular Weight: 229.3

GRADE & PURITY ≥98%

Synonyms

A860665 | FT-0685774 | 6-Benzyl-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one | MFCD11521565 | 6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one | 3H-PYRAZOLO[3,4-C]PYRIDIN-3-ONE,1,2,4,5,6,7-HEXAHYDRO-6-(PHENYLMETHYL)- | 6-Benzyl-4,5

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A860665 | FT-0685774 | 6-Benzyl-1, 2, 4, 5, 6, 7-hexahydro-3H-pyrazolo[3, 4-c]pyridin-3-one | MFCD11521565 | 6-Benzyl-4, 5, 6, 7-tetrahydro-1H-pyrazolo[3, 4-c]pyridin-3(2H)-one | 3H-PYRAZOLO[3, 4-C]PYRIDIN-3-ONE, 1, 2, 4, 5, 6, 7-HEXAHYDRO-6-(PHENYLMETHYL)- | 6-Benzyl-4, 5

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CC2=C1C(=O)NN2)CC3=CC=CC=C3
• IUPAC Name: 6-benzyl-2,4,5,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3-one
• InChIKey: XDDWGECWOBJRNT-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O/c17-13-11-6-7-16(9-12(11)14-15-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17)
• Isomeric SMILES: C1CN(CC2=C1C(=O)NN2)CC3=CC=CC=C3
• Molecular Weight: 229.3
• Reaxy-Rn: 21723911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21723911&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Pyrazolones Vinylogous amides Pyrazoles Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Pyrazolinone - Azole - Heteroaromatic compound - Pyrazole - Vinylogous amide - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 229.280 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.122 Da
• Monoisotopic Mass: 229.122 Da
• Topological Polar Surface Area: 44.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 345.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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