2-Aminomethyl-3-(2-bromophenyl)propionic acid - ≥97% , CAS No.910443-85-5

CAS: 910443-85-5 Cat. No.: A1356941 分子式: C₁₀H₁₂BrNO₂ 分子量: 258.115 PubChem CID: 46738131

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

カノニカル・スマイル

C1=CC=C(C(=C1)CC(CN)C(=O)O)Br

IUPAC Name

2-(aminomethyl)-3-(2-bromophenyl)propanoic acid

InChIKey

NZFMYDNPOGZVOM-UHFFFAOYSA-N

INCHI

1S/C10H12BrNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-4,8H,5-6,12H2,(H,13,14)

異性体SMILES

C1=CC=C(C(=C1)CC(CN)C(=O)O)Br

PubChem CID

46738131

分子量

258.115

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 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
• 分類: 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: Phenylpropanoic acids Bromobenzenes Aralkylamines Aryl bromides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Bromobenzene - Halobenzene - Aralkylamine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 258.110 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 257.005 Da
• Monoisotopic Mass: 257.005 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 910443-85-5, the molecular formula is C10H12BrNO2, and the molecular weight is 258.115 g/mol. InChIKey NZFMYDNPOGZVOM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.