1-amino-4,4-difluorocyclohexane-1-carboxylic acid - ≥97% , CAS No.1240529-10-5

CAS: 1240529-10-5 Cat. No.: A627656 Molecular Weight: 179.16 EC Number: 854-267-0 PubChem CID: 47003603

GRADE & PURITY ≥97%

Synonyms

AB70846 | AKOS024127059 | F8887-4110 | AS-41501 | 1-amino-4,4-difluorocyclohexane-1-carboxylic acid | 1-AMINO-4,4-DIFLUOROCYCLOHEXANECARBOXYLICACID | 1240529-10-5 | EN300-89432 | 1-AMINO-4,4-DIFLUOROCYCLOHEXANECARBOXYLIC ACID | SCHEMBL12479486 | SY193698

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AB70846 | AKOS024127059 | F8887-4110 | AS-41501 | 1-amino-4, 4-difluorocyclohexane-1-carboxylic acid | 1-AMINO-4, 4-DIFLUOROCYCLOHEXANECARBOXYLICACID | 1240529-10-5 | EN300-89432 | 1-AMINO-4, 4-DIFLUOROCYCLOHEXANECARBOXYLIC ACID | SCHEMBL12479486 | SY193698

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(CCC1(C(=O)O)N)(F)F
• IUPAC Name: 1-amino-4,4-difluorocyclohexane-1-carboxylic acid
• InChIKey: QKHFDEBCLOAUQX-UHFFFAOYSA-N
• INCHI: 1S/C7H11F2NO2/c8-7(9)3-1-6(10,2-4-7)5(11)12/h1-4,10H2,(H,11,12)
• Isomeric SMILES: C1CC(CCC1(C(=O)O)N)(F)F
• Alternate CAS: 1240529-10-5
• PubChem CID: 47003603
• Molecular Weight: 179.16

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 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• 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 - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: D-alpha-amino acids Cyclohexylamines Cyclohexyl halides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: D-alpha-amino acid - L-alpha-amino acid - Cyclohexylamine - Cyclohexyl halide - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Alkyl halide - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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: 179.160 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 179.076 Da
• Monoisotopic Mass: 179.076 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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