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

• ChemBase ID: 244260
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1(c2noc(c2)C)c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1noc(c1)C)C
• InChI: InChI=1S/C11H12N2O2/c1-7-4-10(6-14)9(3)13(7)11-5-8(2)15-12-11/h4-6H,1-3H3
• InChIKey: NDTIIGDOZXVDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-dimethyl-1-(5-methylisoxazol-3-yl)-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06380321
• PubChem SID: 164300170
• PubChem CID: 2466733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4841586
• LogD (pH = 7.4): 1.4841995
• Log P: 1.4842
• Molar Refractivity: 69.599 cm^3
• Polarizability: 20.831676 Å^3
• Polar Surface Area: 48.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%