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

• ChemBase ID: 31033
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: n1(c(c(cc1C)C=O)C)CCC
• Canonical SMILES: CCCn1c(C)cc(c1C)C=O
• InChI: InChI=1S/C10H15NO/c1-4-5-11-8(2)6-10(7-12)9(11)3/h6-7H,4-5H2,1-3H3
• InChIKey: GETOENOXCMONOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18870-75-2
• MDL Number: MFCD04624247
• PubChem SID: 160994340
• PubChem CID: 2400455

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2677612
• LogD (pH = 7.4): 2.2677612
• Log P: 2.2677612
• Molar Refractivity: 51.8695 cm^3
• Polarizability: 18.903872 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 2.871

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%