2-methyl-2-(1H-pyrrol-1-yl)propan-1-ol

• ChemBase ID: 101563
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: n1(C(CO)(C)C)cccc1
• Canonical SMILES: OCC(n1cccc1)(C)C
• InChI: InChI=1S/C8H13NO/c1-8(2,7-10)9-5-3-4-6-9/h3-6,10H,7H2,1-2H3
• InChIKey: LPIKPFDHQPUHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(1H-pyrrol-1-yl)propan-1-ol
• IUPAC Traditional name: 2-methyl-2-(pyrrol-1-yl)propan-1-ol
• Synonyms: 2-methyl-2-(1H-pyrrol-1-yl)propan-1-ol

Database IDs

• CAS Number: 499771-22-1
• MDL Number: MFCD00120780
• PubChem SID: 162088256
• PubChem CID: 2794578

CALCULATED PROPERTIES

• Acid pKa: 14.70619
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2838557
• LogD (pH = 7.4): 1.2838557
• Log P: 1.2838557
• Molar Refractivity: 41.0628 cm^3
• Polarizability: 15.937903 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH