2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 114876
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1(c([nH]c(c1)C)C)C=O
• Canonical SMILES: O=Cc1cc([nH]c1C)C
• InChI: InChI=1S/C7H9NO/c1-5-3-7(4-9)6(2)8-5/h3-4,8H,1-2H3
• InChIKey: GTWDXQPFVZMHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• Synonyms: 2,5-Dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 2199-63-5
• MDL Number: MFCD01830401
• PubChem SID: 162099830
• PubChem CID: 227177

CALCULATED PROPERTIES

• Acid pKa: 15.372522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1647549
• LogD (pH = 7.4): 1.1647549
• Log P: 1.1647549
• Molar Refractivity: 37.7002 cm^3
• Polarizability: 13.459638 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: 1.321
• Hydrophobicity(logP): 1.563

Product Information

• Purity: 95%; 95+%