1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 101960
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: c1(c(n(c(c1)c1ccccc1)CCSCCO)C)C(=O)O
• Canonical SMILES: OCCSCCn1c(cc(c1C)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H19NO3S/c1-12-14(16(19)20)11-15(13-5-3-2-4-6-13)17(12)7-9-21-10-8-18/h2-6,11,18H,7-10H2,1H3,(H,19,20)
• InChIKey: ZRGONDPMOQPTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-2-methyl-5-phenylpyrrole-3-carboxylic acid
• Synonyms: 1-{2-[(2-hydroxyethyl)thio]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylicacid

Database IDs

• CAS Number: 306936-23-2
• MDL Number: MFCD01567239
• PubChem SID: 162088573
• PubChem CID: 2736475

CALCULATED PROPERTIES

• Acid pKa: 3.3801467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4372121
• LogD (pH = 7.4): -0.86409026
• Log P: 2.5437584
• Molar Refractivity: 86.7545 cm^3
• Polarizability: 34.032906 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%