4-propanoyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 42468
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)CC
• Canonical SMILES: CCC(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-7(10)5-3-6(8(11)12)9-4-5/h3-4,9H,2H2,1H3,(H,11,12)
• InChIKey: ZCFLLRUDRAKKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propanoyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-propanoyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-Propionyl-1H-pyrrole-2-carboxylic acid; 2-Carboxy-4-(ethylcarbonyl)-1H-pyrrole; 4-Propionyl-1H-pyrrole-2-carboxylic acid; 4-Propanoyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 111468-94-1
• MDL Number: MFCD06200986
• PubChem SID: 162047231
• PubChem CID: 2764438

CALCULATED PROPERTIES

• Acid pKa: 3.59483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0114458
• LogD (pH = 7.4): -2.4558988
• Log P: 0.8888973
• Molar Refractivity: 42.9802 cm^3
• Polarizability: 16.013964 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 220 °C; 216-220°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%