4-(4-carboxybutanoyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 238071
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H11NO5/c12-8(2-1-3-9(13)14)6-4-7(10(15)16)11-5-6/h4-5,11H,1-3H2,(H,13,14)(H,15,16)
• InChIKey: NVJUXUFOLVMFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carboxybutanoyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-carboxybutanoyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(4-carboxybutanoyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22391966
• PubChem SID: 164293981
• PubChem CID: 71756084

CALCULATED PROPERTIES

• Acid pKa: 3.3158717
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9215868
• LogD (pH = 7.4): -5.944162
• Log P: 0.45779288
• Molar Refractivity: 53.8476 cm^3
• Polarizability: 20.32395 Å^3
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.58

Product Information

• Purity: 95%