2-(3-Phenylpropyl)pyridine - ≥97%(HPLC) , CAS No.2110-18-1

CAS: 2110-18-1 Cat. No.: P160498 Molecular Weight: 197.28 Beilstein Registry Number: 20(5)7,607 EC Number: 218-300-7 PubChem CID: 459494

GRADE & PURITY ≥97%(HPLC)

Synonyms

EINECS 218-300-7 | Hydrochloride, Prasugrel | AC-6840 | NCGC00255724-01 | AS-59829 | .ALPHA.-(3-PHENYLPROPYL)PYRIDINE | DTXSID7042356 | D92110 | SB52525 | SCHEMBL272616 | Heptakis(2,6-di-O-methyl)-beta-cyclodextrin, >=98.0% (TLC) | 9F0BFM744F | UNII-9F0BF

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 218-300-7 | Hydrochloride, Prasugrel | AC-6840 | NCGC00255724-01 | AS-59829 | .ALPHA.-(3-PHENYLPROPYL)PYRIDINE | DTXSID7042356 | D92110 | SB52525 | SCHEMBL272616 | Heptakis(2, 6-di-O-methyl)-beta-cyclodextrin, >=98.0% (TLC) | 9F0BFM744F | UNII-9F0BF

Specifications & Purity

≥97%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488189904
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189904
• Canonical Smiles: C1=CC=C(C=C1)CCCC2=CC=CC=N2
• IUPAC Name: 2-(3-phenylpropyl)pyridine
• InChIKey: JJJPNTQYUJPWGQ-UHFFFAOYSA-N
• INCHI: 1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2
• Isomeric SMILES: C1=CC=C(C=C1)CCCC2=CC=CC=N2
• PubChem CID: 459494
• Molecular Weight: 197.28
• Beilstein: 20(5)7,607
• Reaxy-Rn: 142237

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

• Sensitivity: light sensitive,air sensitive
• Refractive Index: 1.56
• Flash Point(°F): 100°C(lit.)
• Flash Point(°C): 100 °C
• Boil Point(°C): 171°C/16mmHg(lit.)
• Molecular Weight: 197.270 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 197.12 Da
• Monoisotopic Mass: 197.12 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 161.000
• 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