2-(piperazin-1-yl)benzaldehyde

• ChemBase ID: 66270
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)c1c(cccc1)N1CCNCC1
• Canonical SMILES: O=Cc1ccccc1N1CCNCC1
• InChI: InChI=1S/C11H14N2O/c14-9-10-3-1-2-4-11(10)13-7-5-12-6-8-13/h1-4,9,12H,5-8H2
• InChIKey: NITSFGVLNGNYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-(piperazin-1-yl)benzaldehyde
• Synonyms: 2-Piperazin-1-yl-benzaldehyde; 2-Piperazin-1-ylbenzaldehyde

Database IDs

• CAS Number: 736991-52-9
• MDL Number: MFCD04116301
• PubChem SID: 162032009
• PubChem CID: 1515169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6754898
• LogD (pH = 7.4): -0.08328049
• Log P: 1.2578636
• Molar Refractivity: 57.826 cm^3
• Polarizability: 21.526413 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%