3-(piperazin-1-yl)benzaldehyde

• ChemBase ID: 142943
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1cc(cc(c1)N1CCNCC1)C=O
• Canonical SMILES: O=Cc1cccc(c1)N1CCNCC1
• InChI: InChI=1S/C11H14N2O/c14-9-10-2-1-3-11(8-10)13-6-4-12-5-7-13/h1-3,8-9,12H,4-7H2
• InChIKey: RZLIVHYKFDFVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 3-(piperazin-1-yl)benzaldehyde
• Synonyms: 3-(Piperazin-1-yl)benzaldehyde; 1-(3-Formylphenyl)piperazine; 3-(Piperazin-1-yl)benzaldehyde; 3-(哌嗪-1-基)苯甲醛; 1-(3-甲酰苯基)哌嗪

Database IDs

• CAS Number: 870703-56-3
• MDL Number: MFCD07369775
• PubChem SID: 24884002; 162237169
• PubChem CID: 16217939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6953917
• LogD (pH = 7.4): -0.12110155
• Log P: 1.2578636
• Molar Refractivity: 57.826 cm^3
• Polarizability: 21.525423 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14N2O

DETAILS

Sigma Aldrich - 653926

Packaging
1 g in glass bottle