(S)-Methyl 3-(1-aminoethyl)benzoate hydrochloride - ≥97% , CAS No.1391439-19-2

CAS: 1391439-19-2 Cat. No.: S1333368 Molecular Weight: 215.67 EC Number: 187-037-7 PubChem CID: 74889916

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C1=CC(=CC=C1)C(=O)OC)N.Cl
• IUPAC Name: methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
• InChIKey: PMFQSOTUHJSZHY-FJXQXJEOSA-N
• INCHI: 1S/C10H13NO2.ClH/c1-7(11)8-4-3-5-9(6-8)10(12)13-2;/h3-7H,11H2,1-2H3;1H/t7-;/m0./s1
• Isomeric SMILES: C[C@@H](C1=CC(=CC=C1)C(=O)OC)N.Cl
• PubChem CID: 74889916
• Molecular Weight: 215.67

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Aralkylamines Methyl esters Amino acids and derivatives Organooxygen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Aralkylamine - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 215.670 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 215.071 Da
• Monoisotopic Mass: 215.071 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 182.000
• 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: 2

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