(1-methyl-1H-pyrrol-3-yl)methanol

• ChemBase ID: 813539
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C(O)c1cn(cc1)C
• Canonical SMILES: OCc1ccn(c1)C
• InChI: InChI=1S/C6H9NO/c1-7-3-2-6(4-7)5-8/h2-4,8H,5H2,1H3
• InChIKey: GAWOWMPYDQEGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrrol-3-yl)methanol
• IUPAC Traditional name: (1-methylpyrrol-3-yl)methanol
• Synonyms: (1-METHYL-1H-PYRROL-3-YL)METHANOL

Database IDs

• CAS Number: 68384-83-8

CALCULATED PROPERTIES

• Acid pKa: 15.0413
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5094562
• LogD (pH = 7.4): 0.5094562
• Log P: 0.5094562
• Molar Refractivity: 32.5294 cm^3
• Polarizability: 12.248857 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%