3,4-Dehydro-DL-proline - ≥98% , CAS No.3395-35-5

CAS: 3395-35-5 Cat. No.: D169706 Fórmula: C₅H₇NO₂ Peso molecular: 113.11 Beilstein Registry Number: 471693 Número CE: 222-243-3

GRADE & PURITY ≥98%

Synonyms

MFCD07363787 | 3,4-Dehydro-D,L-proline | DL-3,4-Dehydroproline | MFCD23106375 | CPD0-1103 | 1-(Methylsulfonyl)piperidin-4-amine, HCl | FT-0630232 | AS-46895 | BDBM50000103 | MFCD00005214 | SCHEMBL297777 | UNII-VEN38AMU74 | bmse000080 | 1H-Pyrrole-2-carbox

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

MFCD07363787 | 3,4-Dehydro-D,L-proline | DL-3,4-Dehydroproline | MFCD23106375 | CPD0-1103 | 1-(Methylsulfonyl)piperidin-4-amine, HCl | FT-0630232 | AS-46895 | BDBM50000103 | MFCD00005214 | SCHEMBL297777 | UNII-VEN38AMU74 | bmse000080 | 1H-Pyrrole-2-carbox

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C,Desiccated

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

• pKa: 2.04±0.20(Predicted)

Nomes e identificadores

• Pubchem Sid: 528757936
• Sorrisos canónicos: C1C=CC(N1)C(=O)O
• IUPAC Name: 2,5-dihydro-1H-pyrrole-2-carboxylic acid
• InChIKey: OMGHIGVFLOPEHJ-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)
• SMILES isoméricas: C1C=CC(N1)C(=O)O
• WGK Alemanha: 3
• Peso molecular: 113.11
• Beilstein: 471693
• Reaxy-Rn: 471693
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471693&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Pyrroline carboxylic acids Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Pyrroline carboxylic acid - Pyrroline carboxylic acid or derivatives - Pyrroline - Amino acid - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• External Descriptors: alpha-amino acid

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de ebulição (°C): 279.3±40.0 °C(Predicted)
• Ponto de fusão (°C): 245 °C (dec.) (lit.)
• Peso molecular: 113.110 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 113.048 Da
• Monoisotopic Mass: 113.048 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 130.000
• 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