2-(4-methylpiperazin-1-yl)benzaldehyde

• ChemBase ID: 86260
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2c(cccc2)C=O)CCN(CC1)C
• Canonical SMILES: O=Cc1ccccc1N1CCN(CC1)C
• InChI: InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-5-3-2-4-11(12)10-15/h2-5,10H,6-9H2,1H3
• InChIKey: GSRYZPWIWYYROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)benzaldehyde
• Synonyms: 2-(4-Methylpiperazin-1-yl)benzaldehyde

Database IDs

• CAS Number: 85803-62-9
• MDL Number: MFCD01313808
• PubChem SID: 162073376
• PubChem CID: 2795566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16969883
• LogD (pH = 7.4): 1.5063461
• Log P: 1.6409116
• Molar Refractivity: 63.1207 cm^3
• Polarizability: 23.37015 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/0.5mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%