4-Methoxy-DL-Tryptophan - ≥95% , CAS No.199540-73-3

CAS: 199540-73-3 Cat. No.: M725772 Summenformel: C₁₂H₁₄N₂O₃ Molekulargewicht: 234.25 EG-Nummer: 174-123-4 PubChem CID: 11253302

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Produkteigenschaften

ALogP

-1.2

Namen und Kennungen

Kanonisches Lächeln

COC1=CC=CC2=C1C(=CN2)CC(C(=O)O)N

IUPAC Name

2-amino-3-(4-methoxy-1H-indol-3-yl)propanoic acid

InChIKey

VYXPKRIKQJEAOO-UHFFFAOYSA-N

INCHI

1S/C12H14N2O3/c1-17-10-4-2-3-9-11(10)7(6-14-9)5-8(13)12(15)16/h2-4,6,8,14H,5,13H2,1H3,(H,15,16)

Isomere SMILES

COC1=CC=CC2=C1C(=CN2)CC(C(=O)O)N

PubChem CID

11253302

Molekulargewicht

234.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Alpha amino acids 3-alkylindoles Anisoles Aralkylamines Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Phenol ether - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid - Amino acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 234.250 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 234.1 Da
• Monoisotopic Mass: 234.1 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1