2-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 111258
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: OCCN1CCN(CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)CCO
• InChI: InChI=1S/C8H18N2O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h11-12H,1-8H2
• InChIKey: VARKIGWTYBUWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 1,4-piperazinediethanol
• Synonyms: 1,4-PIPERAZINEDIETHANOL; 1,4-Piperazinediethanol; 1,4-Bis(2-hydroxyethyl)piperazine; 2,2'-(Piperazine-1,4-diyl)diethanol; 1,4-双(2-羟氧基)对二氮乙环乙烷; 1,4-双(2-羟乙基)哌嗪

Database IDs

• CAS Number: 122-96-3
• EC Number: 204-586-0
• MDL Number: MFCD00006157
• PubChem SID: 162090787; 24891787
• PubChem CID: 67151

CALCULATED PROPERTIES

• Acid pKa: 15.292068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9497244
• LogD (pH = 7.4): -2.175461
• Log P: -1.3429149
• Molar Refractivity: 48.6228 cm^3
• Polarizability: 19.035328 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133.5-136 °C(lit.); 133-136°C
• Boiling Point: 215-220 °C/50 mmHg(lit.); 215-220°C/50mm

Safety Information

• RTECS: TL3675000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C8H18N2O2

DETAILS

MP Biomedicals - 05218388

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B45402

Packaging
5, 25 g in glass bottle