2-(4-{3-[1-(2-hydroxyethyl)piperidin-4-yl]propyl}piperidin-1-yl)ethan-1-ol

• ChemBase ID: 112211
• Molecular Formular: C17H34N2O2
• Molecular Mass: 298.46406
• Monoisotopic Mass: 298.26202834
• SMILES: OCCN1CCC(CCCC2CCN(CCO)CC2)CC1
• Canonical SMILES: OCCN1CCC(CC1)CCCC1CCN(CC1)CCO
• InChI: InChI=1S/C17H34N2O2/c20-14-12-18-8-4-16(5-9-18)2-1-3-17-6-10-19(11-7-17)13-15-21/h16-17,20-21H,1-15H2
• InChIKey: VSSGEWPIFHKREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[1-(2-hydroxyethyl)piperidin-4-yl]propyl}piperidin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{3-[1-(2-hydroxyethyl)piperidin-4-yl]propyl}piperidin-1-yl)ethanol
• Synonyms: 1,3-DI(N-β-HYDROXYETHYL-4-PIPERIDYL) PROPANE; 4,4′-Trimethylenebis(1-piperidineethanol); 4,4′-三亚甲基双(1-哌啶乙醇)

Database IDs

• CAS Number: 18073-84-2
• EC Number: 241-981-7
• MDL Number: MFCD00023767
• PubChem SID: 162097285
• PubChem CID: 87445

CALCULATED PROPERTIES

• Acid pKa: 15.292226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.3325343
• LogD (pH = 7.4): -2.3692064
• Log P: 1.2557482
• Molar Refractivity: 88.7408 cm^3
• Polarizability: 34.875805 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96 °C(lit.)
• Boiling Point: 270 °C/10 mmHg(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C17H34N2O2

DETAILS

MP Biomedicals - 05222923

MP Biomedicals Rare Chemical collection