1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 17661
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(n2c(c(cc2C)C=O)C)cc2c(cc1)OCCO2
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C15H15NO3/c1-10-7-12(9-17)11(2)16(10)13-3-4-14-15(8-13)19-6-5-18-14/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: MGVJGSGMITZAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde; 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07186522
• PubChem SID: 160980968
• PubChem CID: 3163873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5831
• LogD (pH = 7.4): 1.5831
• Log P: 1.5831
• Molar Refractivity: 83.6512 cm^3
• Polarizability: 28.036852 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.789

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%