2-[2-(piperazin-1-yl)ethoxy]ethan-1-ol

• ChemBase ID: 34728
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: N1(CCOCCO)CCNCC1
• Canonical SMILES: OCCOCCN1CCNCC1
• InChI: InChI=1S/C8H18N2O2/c11-6-8-12-7-5-10-3-1-9-2-4-10/h9,11H,1-8H2
• InChIKey: FLNQAPQQAZVRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperazin-1-yl)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(piperazin-1-yl)ethoxy]ethanol
• Synonyms: 2-[2-(1-Piperazinyl)ethoxy]ethanol; 1-[2-(2-Hydroxyethoxy)ethyl]piperazine; 2-(2-Piperazin-1-ylethoxy)ethanol; 2-(2-(piperazin-1-yl)ethoxy)ethanol; 2-(2-Piperazin-1-ylethoxy)ethanol; 1-[2-(2-Hydroxyethoxy)ethyl]piperazine; 2-[2-(1-哌嗪基)乙氧基]乙醇; 1-[2-(2-羟基乙氧基)乙基]哌嗪

Database IDs

• CAS Number: 13349-82-1
• MDL Number: MFCD00074931
• PubChem SID: 24859945; 160998035
• PubChem CID: 139436

CALCULATED PROPERTIES

• Acid pKa: 15.121228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.267113
• LogD (pH = 7.4): -2.9331048
• Log P: -1.0828364
• Molar Refractivity: 48.0793 cm^3
• Polarizability: 19.106642 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow-Brown Oil
• Boiling Point: 112-114 °C/0.25 mmHg(lit.); 112-114°C
• Flash Point: 113 °C; 235.4 °F
• Density: 1.061 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 95%
• Empirical Formula (Hill Notation): C8H18N2O2

DETAILS

Sigma Aldrich - 331260

Packaging
5 g in glass bottle

Toronto Research Chemicals - H941910

Quetiapine intermediate.