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

• ChemBase ID: 41156
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2ccc(C=O)cc2)CCN(CC1)C
• Canonical SMILES: O=Cc1ccc(cc1)N1CCN(CC1)C
• InChI: InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3
• InChIKey: PFODEVGLOVUVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)benzaldehyde
• Synonyms: 4-(4-Methylpiperazin-1-yl)benzaldehyde; 4-(4-methylpiperazino)benzaldehyde; 4-(4-Methylpiperazino)benzenecarbaldehyde

Database IDs

• CAS Number: 27913-99-1
• MDL Number: MFCD00452233
• PubChem SID: 162045919
• PubChem CID: 736533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.057438295
• LogD (pH = 7.4): 1.4719993
• Log P: 1.6409116
• Molar Refractivity: 63.1207 cm^3
• Polarizability: 23.368338 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-46°C; 47 - 50 °C; 47-50°C; 49 - 51°C
• Hydrophobicity(logP): 1.234

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Nitrogen
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%