Methyl 1-Benzylpyrrolidine-3-carboxylate - ≥98%(GC) , CAS No.17012-21-4

CAS: 17012-21-4 Cat. No.: M158167 Molecular Weight: 219.28 EC Number: 850-372-0

GRADE & PURITY ≥98%(GC)

Synonyms

Methyl 1-benzylpyrrolidine-3-carboxylate | AM20030136 | EN300-54485 | M2866 | (+/-) methyl 1-benzyl-4-pyrrolidylcarboxylate | A805547 | methyl 1-(phenylmethyl)pyrrolidine-3-carboxylate | MFCD04038678 | 1-Benzyl-pyrrolidine-3-carboxylic acid methyl ester |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl 1-benzylpyrrolidine-3-carboxylate | AM20030136 | EN300-54485 | M2866 | (+/-) methyl 1-benzyl-4-pyrrolidylcarboxylate | A805547 | methyl 1-(phenylmethyl)pyrrolidine-3-carboxylate | MFCD04038678 | 1-Benzyl-pyrrolidine-3-carboxylic acid methyl ester |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488194927
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194927
• Canonical Smiles: COC(=O)C1CCN(C1)CC2=CC=CC=C2
• IUPAC Name: methyl 1-benzylpyrrolidine-3-carboxylate
• InChIKey: GDWFCUOFVSNTTG-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
• Isomeric SMILES: COC(=O)C1CCN(C1)CC2=CC=CC=C2
• Molecular Weight: 219.28
• Reaxy-Rn: 164500
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=164500&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine carboxylic acids
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines N-alkylpyrrolidines Methyl 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 - Pyrrolidine carboxylic acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Methyl ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine carboxylic acids. These are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four 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

• Solubility: Sparingly soluble in water.(0.26 g/L) (25°C),
• Refractive Index: 1.52
• Flash Point(°C): 105 °C
• Boil Point(°C): 105°C/4mmHg
• Molecular Weight: 219.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 219.126 Da
• Monoisotopic Mass: 219.126 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• 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