4-(2-hydroxyethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 170213
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(c(c[nH]c1)CCO)C(=O)O
• Canonical SMILES: OCCc1c[nH]cc1C(=O)O
• InChI: InChI=1S/C7H9NO3/c9-2-1-5-3-8-4-6(5)7(10)11/h3-4,8-9H,1-2H2,(H,10,11)
• InChIKey: RQQCRHRTLOUTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-(2-hydroxyethyl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-(2-Hydroxyethyl)-1H-pyrrole-3-carboxylic Acid

Database IDs

• CAS Number: 404839-11-8
• PubChem SID: 164226123
• PubChem CID: 9898888

CALCULATED PROPERTIES

• Acid pKa: 3.3520591
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9013188
• LogD (pH = 7.4): -3.1825182
• Log P: 0.23202427
• Molar Refractivity: 39.6439 cm^3
• Polarizability: 14.668845 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H825350

An impurity of Clavulanic acid (C563750).