2-(piperidin-4-yl)ethan-1-ol

• ChemBase ID: 92385
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1CCC(CCO)CC1
• Canonical SMILES: OCCC1CCNCC1
• InChI: InChI=1S/C7H15NO/c9-6-3-7-1-4-8-5-2-7/h7-9H,1-6H2
• InChIKey: LDSQQXKSEFZAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)ethan-1-ol
• IUPAC Traditional name: 4-piperidineethanol
• Synonyms: 4-(2-Hydroxyethyl)piperidine; 4-Piperidineethanol; 2-(piperidin-4-yl)ethan-1-ol; 2-(Piperidin-4-yl)ethanol; 2-(Piperidin-4-yl)ethan-1-ol; 4-(2-Hydroxyethyl)piperidine; 4-(2-羟乙基)哌啶; 4-哌啶乙醇

Database IDs

• CAS Number: 622-26-4
• EC Number: 210-727-7
• MDL Number: MFCD00006008
• PubChem SID: 162079083; 24898559
• PubChem CID: 73953

CALCULATED PROPERTIES

• Acid pKa: 17.086569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2791889
• LogD (pH = 7.4): -2.8227992
• Log P: -0.047603194
• Molar Refractivity: 37.9137 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 47°C; 46-47 °C(lit.); 50°C
• Boiling Point: 131-136 °C/17 mmHg(lit.); 228°C
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.4902(lit.)
• Hydrophobicity(logP): -0.0040

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
• 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%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H15NO

DETAILS

Sigma Aldrich - P46156

Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of:
• Ursolic acid derivatives1
• Amodiaquine analogues for treatment of cerebral malaria2
• Spiroimidazolidinone NPC1L1 inhibitors3
• Piperazinyl glutamate pyridines as orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation4
• Neurokinin-2 receptor antagonists5
• Hepatitis C virus NS5B polymerase inhibitors6