alpha-Fluoro-beta-alanine, (S)- - ≥98% , CAS No.130695-34-0

CAS: 130695-34-0 Cat. No.: A1296029 분자식: C₃H₆FNO₂ 분자량: 107.08

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• 정식 스마일: C([C@@H](C(=O)O)F)N
• IUPAC Name: (2S)-3-amino-2-fluoropropanoic acid
• InChIKey: OJQNRNQELNLWHH-REOHCLBHSA-N
• INCHI: 1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1
• 분자량: 107.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 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
• 분류: 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: Alpha-halocarboxylic acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 107.080 g/mol
• XLogP3: -3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 107.038 Da
• Monoisotopic Mass: 107.038 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 75.300
• 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

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