Pyrrole-2-carboxylic acid

• Catalog Number: ACM634979
• Product Name: Pyrrole-2-carboxylic acid
• CAS: 634-97-9
• Category: Heterocyclic Organic Compound
• Description: Pyrrole-2-carboxylic acid was first identified as a degradation product of sialic acids, then as a derivative of the oxidation of the D-hydroxyproline isomers by mammalian D-amino acid oxidase.
• Synonyms: Minaline
• IUPAC Name: 1H-Pyrrole-2-carboxylic acid
• Molecular Weight: 111.1
• Molecular Formula: C5H5NO2
• Canonical SMILES: C1=CNC(=C1)C(=O)O
• InChI: InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
• InChI Key: WRHZVMBBRYBTKZ-UHFFFAOYSA-N
• Boiling Point: 340.3±15.0 °C
• Melting Point: 204-208 °C(lit.)
• Flash Point: 159.6 °C
• Density: 0.862 g/cm³
• Solubility: Soluble in methanol
• Appearance: Powder
• Storage: Keep in dark place, sealed in dry, room temperature
• Complexity: 103
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Exact Mass: 111.032028402
• Heavy Atom Count: 8
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 2
• Monoisotopic Mass: 111.032028402
• Physical State: Powder
• pKa: 4.45(at 20 °C)
• Refractive Index: 1.441-1.445
• Rotatable Bond Count: 1
• Storage Conditions: Powder: -20°C for 3 years In solvent: -80°C for 2 years
• Topological Polar Surface Area: 53.1 Ų