D-Tryptophan methyl ester hydrochloride - ≥98% , CAS No.14907-27-8

CAS: 14907-27-8 Cat. No.: T100464 Molecular Weight: 254.71 Beilstein Registry Number: 22(3/4)6771 EC Number: 639-469-7

GRADE & PURITY ≥98%

Synonyms

J-512632 | Z1536943518 | EC 639-469-7 | Methyl(2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride | SCHEMBL475266 | (D)-tryptophan methyl ester hydrochloride | D-TRYPTOPHANE METHYL ESTER HCL | A808840 | AKOS003673261 | (R)-2-Amino-3-(1H-indol-3-yl)-pro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-512632 | Z1536943518 | EC 639-469-7 | Methyl(2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride | SCHEMBL475266 | (D)-tryptophan methyl ester hydrochloride | D-TRYPTOPHANE METHYL ESTER HCL | A808840 | AKOS003673261 | (R)-2-Amino-3-(1H-indol-3-yl)-pro

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197516
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197516
• Canonical Smiles: COC(=O)C(CC1=CNC2=CC=CC=C21)N.Cl
• IUPAC Name: methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
• InChIKey: XNFNGGQRDXFYMM-HNCPQSOCSA-N
• INCHI: 1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m1./s1
• Isomeric SMILES: COC(=O)[C@@H](CC1=CNC2=CC=CC=C21)N.Cl
• WGK Germany: 3
• Molecular Weight: 254.71
• Beilstein: 22(3/4)6771
• Reaxy-Rn: 4035732
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4035732&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: 3-alkylindoles Aralkylamines Fatty acid esters Substituted pyrroles Benzenoids Quaternary ammonium salts Methyl esters Heteroaromatic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic chloride salts Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - 3-alkylindole - Indole - Indole or derivatives - Fatty acid ester - Aralkylamine - Fatty acyl - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Methyl ester - Quaternary ammonium salt - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic chloride salt - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Carbonyl group - Amine - 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

• Solubility: Soluble in water (150 mg/ml), dimethyl sulfoxide and methanol (50 mg/ml)
• Specific Rotation[α]: -19 ° (C=5, MeOH)
• Melt Point(°C): 213-216°C
• Molecular Weight: 254.710 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 254.082 Da
• Monoisotopic Mass: 254.082 Da
• Topological Polar Surface Area: 68.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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

XLogP3

References

1. Liu Hongtao, Miao Xinyue, Wang Kelin, Gao Jieyu, Geng Hailong, Deng Xiong.  (2022)  Synchronous defect passivation strategy via Lewis base for efficient and stable perovskite solar cells.  JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS,  33  (34): (26040-26049).  [PMID:] [10.1007/s10854-022-09293-4]