2-(morpholin-4-ylmethyl)benzaldehyde

• ChemBase ID: 101300
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(Cc2c(C=O)cccc2)CCOCC1
• Canonical SMILES: O=Cc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C12H15NO2/c14-10-12-4-2-1-3-11(12)9-13-5-7-15-8-6-13/h1-4,10H,5-9H2
• InChIKey: YPZNTOVVELIJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)benzaldehyde
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)benzaldehyde
• Synonyms: 2-(morpholinomethyl)benzaldehyde

Database IDs

• CAS Number: 736991-21-2
• MDL Number: MFCD07782412
• PubChem SID: 162086748
• PubChem CID: 18525826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82369804
• LogD (pH = 7.4): 1.3933461
• Log P: 1.4086444
• Molar Refractivity: 60.2592 cm^3
• Polarizability: 22.914118 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%