1-(1,3-dioxolan-2-ylmethyl)piperazine

• ChemBase ID: 88705
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: O1CCOC1CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)CC1OCCO1
• InChI: InChI=1S/C8H16N2O2/c1-3-10(4-2-9-1)7-8-11-5-6-12-8/h8-9H,1-7H2
• InChIKey: SVNRBBGYRRYAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dioxolan-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(1,3-dioxolan-2-ylmethyl)piperazine
• Synonyms: 2-(Piperazinomethyl)-1,3-dioxolane; 1-(1,3-Dioxolan-2-ylmethyl)piperazine; 2-(Piperazin-1-ylmethyl)-1,3-dioxolane; Piperazinoacetaldehyde ethylene acetal; 1-(1,3-Dioxolan-2-ylmethyl)piperazine; 2-(哌嗪并甲基)-1,3-二氧戊环; 哌嗪乙醛缩乙二醇; 1-(1,3-二氧戊环-2-基甲基)哌嗪

Database IDs

• CAS Number: 682802-92-2
• MDL Number: MFCD02093541
• PubChem SID: 162075626; 24886099
• PubChem CID: 2737195

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4134357
• LogD (pH = 7.4): -2.097265
• Log P: -0.2853568
• Molar Refractivity: 45.5991 cm^3
• Polarizability: 18.456266 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.492 g/mL at 20 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C8H16N2O2

DETAILS

Sigma Aldrich - 70516

Packaging
1 g in glass bottle