4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde

• ChemBase ID: 16858
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(CN2CCN(CC2)C)cc(ccc1O)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)CN1CCN(CC1)C)O
• InChI: InChI=1S/C13H18N2O2/c1-14-4-6-15(7-5-14)9-12-8-11(10-16)2-3-13(12)17/h2-3,8,10,17H,4-7,9H2,1H3
• InChIKey: RSGCVVRIRVIRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
• Synonyms: 4-Hydroxy-3-(4-methyl-piperazin-1-ylmethyl)-benzaldehyde

Database IDs

• MDL Number: MFCD06589806
• PubChem SID: 160980165
• PubChem CID: 3156598

CALCULATED PROPERTIES

• Acid pKa: 6.2347727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7225603
• LogD (pH = 7.4): -0.045636877
• Log P: -0.028398152
• Molar Refractivity: 69.2157 cm^3
• Polarizability: 26.193611 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false