ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate - ≥97% , CAS No.23019-62-7

CAS: 23019-62-7 Cat. No.: E349205 Molecular Weight: 245.32

GRADE & PURITY ≥97%

Synonyms

ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate | ethyl 1-(phenylmethyl)-3,6-dihydro-2H-pyridine-4-carboxylate | FT-0646044 | HPBHOJNKSYJCRT-UHFFFAOYSA-N | DTXSID80354957 | 1-(phenylmethyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid ethyl ester | J-01

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

ethyl 1-benzyl-3, 6-dihydro-2H-pyridine-4-carboxylate | ethyl 1-(phenylmethyl)-3, 6-dihydro-2H-pyridine-4-carboxylate | FT-0646044 | HPBHOJNKSYJCRT-UHFFFAOYSA-N | DTXSID80354957 | 1-(phenylmethyl)-3, 6-dihydro-2H-pyridine-4-carboxylic acid ethyl ester | J-01

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760157
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760157
• Canonical Smiles: CCOC(=O)C1=CCN(CC1)CC2=CC=CC=C2
• IUPAC Name: ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
• InChIKey: HPBHOJNKSYJCRT-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO2/c1-2-18-15(17)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-8H,2,9-12H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CCN(CC1)CC2=CC=CC=C2
• Molecular Weight: 245.32
• Reaxy-Rn: 477438
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=477438&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 Hydropyridines Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Hydropyridine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic 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

• Refractive Index: n20D1.56 (Predicted)
• Boil Point(°C): ~344.0° C at 760 mmHg (Predicted)
• Melt Point(°C): 106.89° C (Predicted)
• Molecular Weight: 245.320 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 245.142 Da
• Monoisotopic Mass: 245.142 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 306.000
• 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