2,3,4-trimethyl-1H-pyrrole

• ChemBase ID: 273681
• Molecular Formular: C7H11N
• Molecular Mass: 109.16894
• Monoisotopic Mass: 109.08914936
• SMILES: [nH]1c(c(c(c1)C)C)C
• Canonical SMILES: Cc1[nH]cc(c1C)C
• InChI: InChI=1S/C7H11N/c1-5-4-8-7(3)6(5)2/h4,8H,1-3H3
• InChIKey: WTMJHBZSSSDBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trimethyl-1H-pyrrole
• IUPAC Traditional name: 2,3,4-trimethyl-1H-pyrrole
• Synonyms: 2,3,4-trimethyl-1H-pyrrole

Database IDs

• MDL Number: MFCD18427137
• PubChem SID: 164329591
• PubChem CID: 572717

CALCULATED PROPERTIES

• Acid pKa: 18.304752
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.279534
• LogD (pH = 7.4): 2.279534
• Log P: 2.279534
• Molar Refractivity: 36.0489 cm^3
• Polarizability: 13.340279 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%