L-β-Homophenylalanine hydrochloride - ≥98% , CAS No.138165-77-2

CAS: 138165-77-2 Cat. No.: A115887 Molecular Weight: 215.68 Beilstein Registry Number: 8083915 EC Number: 868-227-5

GRADE & PURITY ≥98%

Synonyms

AKOS015849454 | (S)-3-Amino-4-phenylbutyric acid hydrochloride | HY-W012451 | A807345 | H-L-beta-HPhe-OH*HCl | L-beta-Homophenylalanine hydrochloride | Benzenebutanoic acid, beta-amino-, hydrochloride (1:1), (betaS)- | (S)-3-Amino-4-phenylbutyric acid hyd

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015849454 | (S)-3-Amino-4-phenylbutyric acid hydrochloride | HY-W012451 | A807345 | H-L-beta-HPhe-OH*HCl | L-beta-Homophenylalanine hydrochloride | Benzenebutanoic acid, beta-amino-, hydrochloride (1:1), (betaS)- | (S)-3-Amino-4-phenylbutyric acid hyd

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193231
• Canonical Smiles: C1=CC=C(C=C1)CC(CC(=O)O)N.Cl
• IUPAC Name: (3S)-3-amino-4-phenylbutanoic acid;hydrochloride
• InChIKey: MQTMGKGSJOPWJW-FVGYRXGTSA-N
• INCHI: 1S/C10H13NO2.ClH/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H/t9-;/m0./s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](CC(=O)O)N.Cl
• WGK Germany: 3
• Molecular Weight: 215.68
• Beilstein: 8083915
• Reaxy-Rn: 9284930
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9284930&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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Amphetamines and derivatives Aralkylamines Amino fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Amphetamine or derivatives - Amino fatty acid - Aralkylamine - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrochloride - Primary aliphatic amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

• Molecular Weight: 215.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 215.071 Da
• Monoisotopic Mass: 215.071 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 164.000
• 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. Hongkang Gong, Qi Song, Ting Zhu, Chenhui Zhang, Xinghai Huang, Xiping Jing, Fangtian You, Chunjun Liang, Zhiqun He.  (2024)  Forming enlarged grain and fixed boundary via a two-step surface modification to achieve stable inverted perovskite solar cells.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.149382]