1-(furan-2-carbonyl)piperazine

• ChemBase ID: 91274
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: o1cccc1C(=O)N1CCNCC1
• Canonical SMILES: O=C(c1ccco1)N1CCNCC1
• InChI: InChI=1S/C9H12N2O2/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2
• InChIKey: SADPINFEWFPMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(furan-2-carbonyl)piperazine
• Synonyms: 1-(2-Furoyl)piperazine; 1-(2-Furoyl)piperazine 96%; furan-2-yl(piperazin-1-yl)methanone; 2-Furoic piperazide; 1-(2-Furoyl)piperazine; 2-糠酸哌嗪; 1-(2-糠酰)哌嗪

Database IDs

• CAS Number: 40172-95-0
• EC Number: 254-823-7
• MDL Number: MFCD00038831
• Beilstein Number: 880196
• PubChem SID: 24879786; 162077978
• PubChem CID: 550206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4783638
• LogD (pH = 7.4): -0.7644904
• Log P: -0.20444347
• Molar Refractivity: 48.0761 cm^3
• Polarizability: 18.227156 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C; 66-68°C; 66-70°C; 67-70 °C(lit.)
• Boiling Point: 137-140°C/0.1mm; 66-68°C

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C9H12N2O2

DETAILS

Sigma Aldrich - 558966

Packaging
5, 25 g in glass bottle