1-(2-hydroxyethyl)piperidin-4-ol

• ChemBase ID: 142504
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C1CN(CCC1O)CCO
• Canonical SMILES: OCCN1CCC(CC1)O
• InChI: InChI=1S/C7H15NO2/c9-6-5-8-3-1-7(10)2-4-8/h7,9-10H,1-6H2
• InChIKey: DOILPQLHDAWKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-hydroxyethyl)piperidin-4-ol
• Synonyms: 4-Hydroxy-1-piperidineethanol; 1-(2-Hydroxyethyl)-4-hydroxypiperidine; 4-Hydroxy-1-piperidineethanol; 1-(2-羟乙基)-4-羟基哌啶; 4-羟基-1-哌啶乙醇

Database IDs

• CAS Number: 224431-84-9
• MDL Number: MFCD07784369
• PubChem SID: 162236733; 24884119
• PubChem CID: 14799468

CALCULATED PROPERTIES

• Acid pKa: 15.037673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2449055
• LogD (pH = 7.4): -2.5568357
• Log P: -1.181873
• Molar Refractivity: 40.0047 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-40 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-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: 96%
• Empirical Formula (Hill Notation): C7H15NO2

DETAILS

Sigma Aldrich - 655732

Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of estrogen receptor ligands and breast cancer cell antiproliferative agents1