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

• ChemBase ID: 16579
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: n1(c(c(cc1C)C=O)C)CCOC
• Canonical SMILES: COCCn1c(C)cc(c1C)C=O
• InChI: InChI=1S/C10H15NO2/c1-8-6-10(7-12)9(2)11(8)4-5-13-3/h6-7H,4-5H2,1-3H3
• InChIKey: PLAMSNVDPRMJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde; 1-(2-Methoxy-ethyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 445023-46-1
• MDL Number: MFCD02373878
• PubChem SID: 160979886
• PubChem CID: 2068116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3414555
• LogD (pH = 7.4): 1.3414555
• Log P: 1.3414555
• Molar Refractivity: 53.6404 cm^3
• Polarizability: 19.600258 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.6

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%