2-(2-methylmorpholin-4-yl)benzaldehyde

• ChemBase ID: 259165
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(c2c(C=O)cccc2)CC(OCC1)C
• Canonical SMILES: O=Cc1ccccc1N1CCOC(C1)C
• InChI: InChI=1S/C12H15NO2/c1-10-8-13(6-7-15-10)12-5-3-2-4-11(12)9-14/h2-5,9-10H,6-8H2,1H3
• InChIKey: WGUIIOCMZOJYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylmorpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 2-(2-methylmorpholin-4-yl)benzaldehyde
• Synonyms: 2-(2-methylmorpholin-4-yl)benzaldehyde

Database IDs

• MDL Number: MFCD11156362
• PubChem SID: 164315075
• PubChem CID: 43200246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9918662
• LogD (pH = 7.4): 1.9918666
• Log P: 1.9918666
• Molar Refractivity: 60.5639 cm^3
• Polarizability: 22.531445 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%