2-(4-benzylpiperazin-1-yl)-5-formylbenzonitrile

• ChemBase ID: 54614
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: c1(c(N2CCN(Cc3ccccc3)CC2)ccc(c1)C=O)C#N
• Canonical SMILES: N#Cc1cc(C=O)ccc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O/c20-13-18-12-17(15-23)6-7-19(18)22-10-8-21(9-11-22)14-16-4-2-1-3-5-16/h1-7,12,15H,8-11,14H2
• InChIKey: WQKNBMIUPYNYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-5-formylbenzonitrile
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-5-formylbenzonitrile
• Synonyms: 2-(4-Benzylpiperazin-1-yl)-5-formylbenzonitrile; 4-(4-Benzylpiperazin-1-yl)-3-cyanobenzaldehyde; 2-(4-Benzylpiperazin-1-yl)-5-formylbenzonitrile 95+%

Database IDs

• MDL Number: MFCD18651783
• PubChem SID: 162059377
• PubChem CID: 53396412

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8128649
• LogD (pH = 7.4): 3.1034248
• Log P: 3.2214808
• Molar Refractivity: 93.4549 cm^3
• Polarizability: 34.800728 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

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

Product Information

• Purity: >95%