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

• ChemBase ID: 87970
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(CCN(CC1)Cc1ccc(cc1)C=O)C
• Canonical SMILES: O=Cc1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C13H18N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,11H,6-10H2,1H3
• InChIKey: DJJFKXUSAXIMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
• IUPAC Traditional name: 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
• Synonyms: 4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde; 1-(4-Formylbenzyl)-4-methylpiperazine; 4-[(4-Methylpiperazin-1-yl)methyl]benzaldehyde 97%

Database IDs

• CAS Number: 439691-80-2
• MDL Number: MFCD07772865
• PubChem SID: 162075010
• PubChem CID: 7164651

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.625237
• LogD (pH = 7.4): 1.0537307
• Log P: 1.4742645
• Molar Refractivity: 67.2348 cm^3
• Polarizability: 25.604567 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%