(3S,4S)-4-methoxy-N-methylpyrrolidin-3-amine; bis(4-methylbenzene-1-sulfonic acid) - ≥97% , CAS No.372482-03-6

CAS: 372482-03-6 Cat. No.: M633731 Molecular Weight: 474.59 PubChem CID: 46928269

GRADE & PURITY ≥97%

Synonyms

372482-03-6 | (3S,4S)-4-methoxy-N-methylpyrrolidin-3-amine | bis(4-methylbenzene-1-sulfonic acid) | (3S,4S)-4-Methoxy-N-methylpyrrolidin-3-amine bis(4-methylbenzenesulfonate) | (3S,4S)-4-Methoxy-n-methylpyrrolidin-3-amine bis(4-methylbenzene-1-sulfonic ac

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

372482-03-6 | (3S, 4S)-4-methoxy-N-methylpyrrolidin-3-amine | bis(4-methylbenzene-1-sulfonic acid) | (3S, 4S)-4-Methoxy-N-methylpyrrolidin-3-amine bis(4-methylbenzenesulfonate) | (3S, 4S)-4-Methoxy-n-methylpyrrolidin-3-amine bis(4-methylbenzene-1-sulfonic ac

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

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CNC1CNCC1OC
• IUPAC Name: (3S,4S)-4-methoxy-N-methylpyrrolidin-3-amine;4-methylbenzenesulfonic acid
• InChIKey: VEQQQNPPUYRFIL-MQMRWXEVSA-N
• INCHI: 1S/2C7H8O3S.C6H14N2O/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-8-4-6(5)9-2/h2*2-5H,1H3,(H,8,9,10);5-8H,3-4H2,1-2H3/t;;5-,6-/m..0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CN[C@H]1CNC[C@@H]1OC
• PubChem CID: 46928269
• Molecular Weight: 474.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Quaternary ammonium salts Pyrrolidines Organosulfonic acids Dialkylamines Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Toluene - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Pyrrolidine - Secondary aliphatic amine - Ether - Azacycle - Dialkyl ether - Organoheterocyclic compound - Amine - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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: 474.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 474.149 Da
• Monoisotopic Mass: 474.149 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 3

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