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

• ChemBase ID: 39800
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2-3,8H,1H3,(H,10,11)
• InChIKey: VVIPTQFODJDSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-acetyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-Acetyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 16168-93-7
• MDL Number: MFCD02571849
• PubChem SID: 161003107
• PubChem CID: 2765981

CALCULATED PROPERTIES

• Acid pKa: 3.594977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7118402
• LogD (pH = 7.4): -3.1563869
• Log P: 0.18836148
• Molar Refractivity: 38.3533 cm^3
• Polarizability: 14.192598 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C; 229 - 232 °C; 229-232°C
• Hydrophobicity(logP): 0.507

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%