(3R,4R)-1-Benzyl-4-hydroxy-3-pyrrolidinemethanol - ≥95% , CAS No.253129-03-2

CAS: 253129-03-2 Cat. No.: R404536 Molecular Weight: 207.27 EC Number: 680-109-3 PubChem CID: 11579361

GRADE & PURITY ≥95%

Synonyms

D91014 | DTXSID20468880 | (3R,4R)-(1-benzyl-4-hydroxypyrrolidin-3-yl)methanol | AKOS015839145 | MFCD10567193 | (3R,4R)-1-Benzyl-4-(hydroxymethyl)pyrrolidin-3-ol | H1200 | SCHEMBL500738 | AMY4373 | (3R,4R)-1-Benzyl-4-hydroxy-3-pyrrolidinemethanol | J-01592

Storage

Room temperature,Argon charged

Specifications

Synonyms

D91014 | DTXSID20468880 | (3R, 4R)-(1-benzyl-4-hydroxypyrrolidin-3-yl)methanol | AKOS015839145 | MFCD10567193 | (3R, 4R)-1-Benzyl-4-(hydroxymethyl)pyrrolidin-3-ol | H1200 | SCHEMBL500738 | AMY4373 | (3R, 4R)-1-Benzyl-4-hydroxy-3-pyrrolidinemethanol | J-01592

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488197601
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197601
• Canonical Smiles: C1C(C(CN1CC2=CC=CC=C2)O)CO
• IUPAC Name: (3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
• InChIKey: XQYUBSUGHRDQSN-NEPJUHHUSA-N
• INCHI: 1S/C12H17NO2/c14-9-11-7-13(8-12(11)15)6-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2/t11-,12+/m1/s1
• Isomeric SMILES: C1[C@@H]([C@H](CN1CC2=CC=CC=C2)O)CO
• PubChem CID: 11579361
• Molecular Weight: 207.27
• Reaxy-Rn: 11038453

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 1,3-aminoalcohols Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpyrrolidine - 1,3-aminoalcohol - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Alcohol - 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
• Specific Rotation[α]: 30° (C=1,MeOH)
• Melt Point(°C): 70 °C
• Molecular Weight: 207.270 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 207.126 Da
• Monoisotopic Mass: 207.126 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 192.000
• 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: 1