2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 123826
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(c(c([nH]c1C)C)C)C=O
• Canonical SMILES: O=Cc1c(C)[nH]c(c1C)C
• InChI: InChI=1S/C8H11NO/c1-5-6(2)9-7(3)8(5)4-10/h4,9H,1-3H3
• InChIKey: INIKRFIBCIHMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde
• Synonyms: 2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 288089-52-1
• MDL Number: MFCD12827508
• PubChem SID: 162218179
• PubChem CID: 12095206

CALCULATED PROPERTIES

• Acid pKa: 16.40675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6781763
• LogD (pH = 7.4): 1.6781763
• Log P: 1.6781763
• Molar Refractivity: 42.7414 cm^3
• Polarizability: 15.222779 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%