1-(oxolan-2-ylmethyl)piperazine

• ChemBase ID: 16656
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(CC2CCCO2)CCNCC1
• Canonical SMILES: N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C9H18N2O/c1-2-9(12-7-1)8-11-5-3-10-4-6-11/h9-10H,1-8H2
• InChIKey: GKBPGHNDWVURBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)piperazine
• Synonyms: 1-(Tetrahydrofurfuryl)piperazine; 2-(Piperazinomethyl)tetrahydrofuran; 1-(Tetrahydro-2-furylmethyl)piperazine; 1-(Tetrahydro-furan-2-ylmethyl)-piperazine; 2-[(Piperazin-1-yl)methyl]tetrahydrofuran; 1-(Tetrahydrofurfuryl)piperazine; 1-[(Tetrahydrofur-2-yl)methyl]piperazine 98%; 2-(哌嗪甲基)四氢呋喃; 1-(四羟基糠基)哌嗪

Database IDs

• CAS Number: 82500-35-4
• MDL Number: MFCD02093558
• Beilstein Number: 8833501
• PubChem SID: 160979963; 24886156
• PubChem CID: 2737265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2008336
• LogD (pH = 7.4): -1.848209
• Log P: 0.07283013
• Molar Refractivity: 48.9982 cm^3
• Polarizability: 19.593437 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-148°C/3mm
• Refractive Index: n20/D 1.495

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0%; 98%
• Empirical Formula (Hill Notation): C9H18N2O

DETAILS

Sigma Aldrich - 71276

Packaging
1 g in glass bottle