(2S)-3-(4-aminophenyl)-2-hydroxy-propanoic acid - ≥97% , CAS No.66592-67-4

CAS: 66592-67-4 Cat. No.: H682478 Summenformel: C₉H₁₁NO₃ Molekulargewicht: 181.19 PubChem CID: 191811

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Produkteigenschaften

• ALogP: 0.3

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC=C1C[C@@H](C(=O)O)O)N
• InChIKey: UZKSXWXNLHBMHW-QMMMGPOBSA-N
• INCHI: 1S/C9H11NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
• Isomere SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)O)N
• PubChem CID: 191811
• Molekulargewicht: 181.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Aniline and substituted anilines Alpha hydroxy acids and derivatives Secondary alcohols Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Aniline or substituted anilines - Alpha-hydroxy acid - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Amino acid or derivatives - Amino acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 181.190 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 181.074 Da
• Monoisotopic Mass: 181.074 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• 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