1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 12966
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(cc2c(cc1)OCO2)n1c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C14H13NO3/c1-9-5-11(7-16)10(2)15(9)12-3-4-13-14(6-12)18-8-17-13/h3-7H,8H2,1-2H3
• InChIKey: QPFVKFZJNJFLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde; 1-Benzo[1,3]dioxol-5-yl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 409353-81-7
• MDL Number: MFCD02629379
• PubChem SID: 160976273
• PubChem CID: 801538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9506
• LogD (pH = 7.4): 1.9506
• Log P: 1.9506
• Molar Refractivity: 78.4607 cm^3
• Polarizability: 26.193502 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.229

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%