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

• ChemBase ID: 281816
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: c1([nH]ccc1)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccc[nH]1)O
• InChI: InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-5,7-8H,1H3/t5-/m0/s1
• InChIKey: GNBNHUUABUEZGZ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705976
• PubChem SID: 180667347
• PubChem CID: 47003499

CALCULATED PROPERTIES

• Molar Refractivity: 31.929 cm^3
• Polarizability: 12.330434 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.5659685
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.6223563
• LogD (pH = 7.4): 0.6223563
• Log P: 0.6223563

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.019

Product Information

• Purity: 95%