(R)-Methyl 4-(1-aminoethyl)benzoate - ≥98%,≥98%(ee) , CAS No.912342-10-0

CAS: 912342-10-0 Cat. No.: R188058 Molecular Weight: 179.2 PubChem CID: 17751897

Synonyms

(R)-Methyl 4-(1-aminoethyl)benzoate | Methyl 4-[(1R)-1-aminoethyl]benzoate | A860572 | MFCD06762071 | AKOS016842987 | EN300-316929 | XSYGLHLLQZGWPT-SSDOTTSWSA-N | SCHEMBL2294346 | 4-[(1R)-1-Aminoethyl]benzoic acid methyl ester | 4-[(1R)-1-Aminoethyl]-benz

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

(R)-Methyl 4-(1-aminoethyl)benzoate | Methyl 4-[(1R)-1-aminoethyl]benzoate | A860572 | MFCD06762071 | AKOS016842987 | EN300-316929 | XSYGLHLLQZGWPT-SSDOTTSWSA-N | SCHEMBL2294346 | 4-[(1R)-1-Aminoethyl]benzoic acid methyl ester | 4-[(1R)-1-Aminoethyl]-benz

Specifications & Purity

≥98%, ≥98%(ee)

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Pubchem Sid: 488199548
• Canonical Smiles: CC(C1=CC=C(C=C1)C(=O)OC)N
• IUPAC Name: methyl 4-[(1R)-1-aminoethyl]benzoate
• InChIKey: XSYGLHLLQZGWPT-SSDOTTSWSA-N
• INCHI: 1S/C10H13NO2/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7H,11H2,1-2H3/t7-/m1/s1
• Isomeric SMILES: C[C@H](C1=CC=C(C=C1)C(=O)OC)N
• PubChem CID: 17751897
• Molecular Weight: 179.2

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 Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Aralkylamine - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - 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

• Sensitivity: light sensitive
• Molecular Weight: 179.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.095 Da
• Monoisotopic Mass: 179.095 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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