(S)-(+)-Methyl indoline-2-carboxylate - ≥97%(HPLC) , CAS No.141410-06-2

CAS: 141410-06-2 Cat. No.: I167213 Molecular Weight: 177.2 Beilstein Registry Number: 5334940 EC Number: 631-189-3

GRADE & PURITY ≥97%(HPLC)

Synonyms

(S)-Methyl indoline-2-carboxylate | SCHEMBL926891 | (S)-(+)-Methyl indoline-2-carboxylate, >=97.0% (HPLC) | I11546 | (S)-Methylindoline-2-carboxylate | Methyl (S)-indoline-2-carboxylate | Methyl (2S)-2-indolinecarboxylate | methyl (2S)-2,3-dihydro-1H-indo

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

peptide synthesis: suitable

Specifications

Synonyms

(S)-Methyl indoline-2-carboxylate | SCHEMBL926891 | (S)-(+)-Methyl indoline-2-carboxylate, >=97.0% (HPLC) | I11546 | (S)-Methylindoline-2-carboxylate | Methyl (S)-indoline-2-carboxylate | Methyl (2S)-2-indolinecarboxylate | methyl (2S)-2, 3-dihydro-1H-indo

Specifications & Purity

≥97%(HPLC)

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%(HPLC)

Names and Identifiers

• Pubchem Sid: 504764632
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764632
• Canonical Smiles: COC(=O)C1CC2=CC=CC=C2N1
• IUPAC Name: methyl (2S)-2,3-dihydro-1H-indole-2-carboxylate
• InChIKey: URORFKDEPJFPOV-VIFPVBQESA-N
• INCHI: 1S/C10H11NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-5,9,11H,6H2,1H3/t9-/m0/s1
• Isomeric SMILES: COC(=O)[C@@H]1CC2=CC=CC=C2N1
• WGK Germany: 3
• Molecular Weight: 177.2
• Beilstein: 5334940
• Reaxy-Rn: 3545101
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3545101&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Indolecarboxylic acids Indolines Secondary alkylarylamines Aralkylamines Benzenoids Methyl esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Indolecarboxylic acid - Indolecarboxylic acid derivative - Indole or derivatives - Dihydroindole - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Methyl ester - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Secondary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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]: [α]/D 31.0±1.5°, c = 1 in chloroform
• Molecular Weight: 177.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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