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

• ChemBase ID: 42747
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: N1(c2c(C=O)cccc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=Cc1ccccc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O/c21-15-17-8-4-5-9-18(17)20-12-10-19(11-13-20)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2
• InChIKey: BDEPGTDKVXMYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)benzaldehyde
• Synonyms: 2-(4-Benzylpiperazino)benzenecarbaldehyde; 2-(4-Benzylpiperazin-1-yl)benzaldehyde; 2-(4-benzylpiperazino)benzaldehyde

Database IDs

• CAS Number: 112253-26-6
• MDL Number: MFCD00662540
• PubChem SID: 162047510
• PubChem CID: 2798037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6124928
• LogD (pH = 7.4): 3.1317742
• Log P: 3.3653848
• Molar Refractivity: 87.7333 cm^3
• Polarizability: 32.989285 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59 °C; 57-59°C

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%