5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzaldehyde

• ChemBase ID: 18216
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(c(cc(c1)CN(C)C)OC)O)C=O
• Canonical SMILES: COc1cc(CN(C)C)cc(c1O)C=O
• InChI: InChI=1S/C11H15NO3/c1-12(2)6-8-4-9(7-13)11(14)10(5-8)15-3/h4-5,7,14H,6H2,1-3H3
• InChIKey: IHWQMFVSZOJWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzaldehyde
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzaldehyde
• Synonyms: 5-Dimethylaminomethyl-2-hydroxy-3-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03011573
• PubChem SID: 160981523
• PubChem CID: 6484677

CALCULATED PROPERTIES

• Acid pKa: 8.9424925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26065564
• LogD (pH = 7.4): 1.3847033
• Log P: 1.6016504
• Molar Refractivity: 59.6288 cm^3
• Polarizability: 22.39779 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false