(1R,2R)-(-)-2-Amino-1-phenyl-1,3-propanediol - ≥98% , CAS No.46032-98-8

CAS: 46032-98-8 Cat. No.: A115269 Molecular Weight: 167.21 EC Number: 256-250-8

GRADE & PURITY ≥98%

Synonyms

7Q33891T0E | AMY7191 | AC-10012 | AT23147 | (1R,2R)-(-)-2-Amino-1-phenyl-propane-1,3-diol | EINECS 256-250-8 | AS-17784 | 2-Amino-1-phenyl-1,3-propanediol, threo-(-)- | 1,3-Propanediol, 2-amino-1-phenyl-, (1R,2R)- | W-106104 | D-THREO-1-PHENYL-2-AMINO-1,3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7Q33891T0E | AMY7191 | AC-10012 | AT23147 | (1R, 2R)-(-)-2-Amino-1-phenyl-propane-1, 3-diol | EINECS 256-250-8 | AS-17784 | 2-Amino-1-phenyl-1, 3-propanediol, threo-(-)- | 1, 3-Propanediol, 2-amino-1-phenyl-, (1R, 2R)- | W-106104 | D-THREO-1-PHENYL-2-AMINO-1, 3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764226
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764226
• Canonical Smiles: C1=CC=C(C=C1)C(C(CO)N)O
• IUPAC Name: (1R,2R)-2-amino-1-phenylpropane-1,3-diol
• InChIKey: JUCGVCVPNPBJIG-RKDXNWHRSA-N
• INCHI: 1S/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)[C@H]([C@@H](CO)N)O
• WGK Germany: 3
• UN Number: 3259
• Molecular Weight: 167.21
• Reaxy-Rn: 1283429
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1283429&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Benzene and substituted derivatives Secondary alcohols 1,2-aminoalcohols Primary alcohols Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - 1,2-aminoalcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary amine - Primary alcohol - Organooxygen compound - Primary aliphatic amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• 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

• Specific Rotation[α]: -26.5 ° (C=1, MeOH)
• Melt Point(°C): 112-118°C
• Molecular Weight: 167.200 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 167.095 Da
• Monoisotopic Mass: 167.095 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 124.000
• 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