1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 17658
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1(c(c(cc1C)C=O)C)Cc1ccco1
• Canonical SMILES: O=Cc1cc(n(c1C)Cc1ccco1)C
• InChI: InChI=1S/C12H13NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h3-6,8H,7H2,1-2H3
• InChIKey: BXYHKQKRUPOGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-Furan-2-ylmethyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde; 1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde; 1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 5049-49-0
• MDL Number: MFCD04638748
• PubChem SID: 160980965
• PubChem CID: 2414080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1731508
• LogD (pH = 7.4): 2.1731508
• Log P: 2.1731508
• Molar Refractivity: 59.6004 cm^3
• Polarizability: 21.68381 Å^3
• Polar Surface Area: 35.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.757

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%