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

• ChemBase ID: 42475
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C9H11NO3/c1-2-3-8(11)6-4-7(9(12)13)10-5-6/h4-5,10H,2-3H2,1H3,(H,12,13)
• InChIKey: UONGLVQLBJRCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butanoyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-butanoyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-Butyryl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 111468-95-2
• MDL Number: MFCD05663820
• PubChem SID: 162047238
• PubChem CID: 2764443

CALCULATED PROPERTIES

• Acid pKa: 3.5948172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.56688946
• LogD (pH = 7.4): -2.0113342
• Log P: 1.3334659
• Molar Refractivity: 47.5812 cm^3
• Polarizability: 17.839684 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 °C; 191-193°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%