2,5-dimethoxy-4-(morpholin-4-yl)benzaldehyde

• ChemBase ID: 18245
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(cc(c(cc1OC)C=O)OC)N1CCOCC1
• Canonical SMILES: COc1cc(C=O)c(cc1N1CCOCC1)OC
• InChI: InChI=1S/C13H17NO4/c1-16-12-8-11(14-3-5-18-6-4-14)13(17-2)7-10(12)9-15/h7-9H,3-6H2,1-2H3
• InChIKey: GWYSTBODEMJYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-4-(morpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 2,5-dimethoxy-4-(morpholin-4-yl)benzaldehyde
• Synonyms: 2,5-Dimethoxy-4-morpholin-4-yl-benzaldehyde

Database IDs

• MDL Number: MFCD06740113
• PubChem SID: 160981552
• PubChem CID: 6485748

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.259949
• LogD (pH = 7.4): 1.2599491
• Log P: 1.2599491
• Molar Refractivity: 69.0715 cm^3
• Polarizability: 25.760624 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false