2-(1H-pyrrol-1-yl)ethan-1-ol

• ChemBase ID: 116450
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: n1(cccc1)CCO
• Canonical SMILES: OCCn1cccc1
• InChI: InChI=1S/C6H9NO/c8-6-5-7-3-1-2-4-7/h1-4,8H,5-6H2
• InChIKey: ZIOLCZCJJJNOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(pyrrol-1-yl)ethanol
• Synonyms: 2-(1H-pyrrol-1-yl)ethanol

Database IDs

• MDL Number: MFCD00191451
• PubChem SID: 162101706
• PubChem CID: 10975438

CALCULATED PROPERTIES

• Acid pKa: 15.472061
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.58670396
• LogD (pH = 7.4): 0.58670396
• Log P: 0.58670396
• Molar Refractivity: 32.0058 cm^3
• Polarizability: 12.254627 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.537

Product Information

• Purity: 95+%