(S)-1-Benzyl-3-aminopyrrolidine - ≥99% , CAS No.114715-38-7

CAS: 114715-38-7 Cat. No.: B121661 Molecular Weight: 176.26 EC Number: 623-347-5

GRADE & PURITY ≥99%

Synonyms

(3S)-1-benzyl-3-pyrrolidinamine | SCHEMBL330609 | (s)-1-benzylpyrrolidin-3-amine | A1174 | (s)-1-benzyl-3-aminopyrrolidine | (3S)-1-benzylpyrrolidin-3yl amine | (3S)-1-benzylpyrrolidin-3-yl amine | (S)-1-(phenylmethyl)-3-pyrrolidinamine | C11H16N2 | EN300

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(3S)-1-benzyl-3-pyrrolidinamine | SCHEMBL330609 | (s)-1-benzylpyrrolidin-3-amine | A1174 | (s)-1-benzyl-3-aminopyrrolidine | (3S)-1-benzylpyrrolidin-3yl amine | (3S)-1-benzylpyrrolidin-3-yl amine | (S)-1-(phenylmethyl)-3-pyrrolidinamine | C11H16N2 | EN300

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488191928
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191928
• Canonical Smiles: C1CN(CC1N)CC2=CC=CC=C2
• IUPAC Name: (3S)-1-benzylpyrrolidin-3-amine
• InChIKey: HBVNLKQGRZPGRP-NSHDSACASA-N
• INCHI: 1S/C11H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2/t11-/m0/s1
• Isomeric SMILES: C1CN(C[C@H]1N)CC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 176.26
• Reaxy-Rn: 389309
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=389309&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 N-alkylpyrrolidines Trialkylamines Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - 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

• Sensitivity: Air Sensitive
• Refractive Index: 1.5430 - 1.5450
• Specific Rotation[α]: +9.3° to +9.7°(C=5, H2O)
• Flash Point(°F): 140°(284°F)
• Flash Point(°C): 140°(284°F)
• Boil Point(°C): 100-105°C/3mm
• Molecular Weight: 176.260 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 176.131 Da
• Monoisotopic Mass: 176.131 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 152.000
• 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: 1