(1-methylpiperidin-2-yl)methanol

• ChemBase ID: 68653
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1(C(CCCC1)CO)C
• Canonical SMILES: OCC1CCCCN1C
• InChI: InChI=1S/C7H15NO/c1-8-5-3-2-4-7(8)6-9/h7,9H,2-6H2,1H3
• InChIKey: HXXJMMLIEYAFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylpiperidin-2-yl)methanol
• IUPAC Traditional name: (1-methylpiperidin-2-yl)methanol
• Synonyms: 1-Methyl-2-piperidinemethanol; 2-Hydroxymethyl-1-methylpiperidine; NSC 45464; 1-Methyl-2-piperidinemethanol; (1-methylpiperidin-2-yl)methanol; 1-Methylpiperidine-2-methanol; 1-甲基-2-哌啶甲醇; 1-甲基哌啶-2-甲醇

Database IDs

• CAS Number: 20845-34-5
• EC Number: 244-078-6
• MDL Number: MFCD00006494
• Beilstein Number: 103612
• PubChem SID: 162034383; 24849505
• PubChem CID: 89394

CALCULATED PROPERTIES

• Acid pKa: 15.113306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9638376
• LogD (pH = 7.4): -1.646488
• Log P: 0.41020066
• Molar Refractivity: 38.0926 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80 °C/7 mmHg(lit.); 79-80°C/7mm
• Flash Point: 177.8 °F; 81 °C; 81°C(177°F)
• Density: 0.984; 0.984 g/mL at 25 °C(lit.)
• Refractive Index: 1.4830; n20/D 1.4823(lit.)
• Hydrophobicity(logP): 0.796

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• 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+%; 98%
• Empirical Formula (Hill Notation): C7H15NO

DETAILS

Sigma Aldrich - 155241

Packaging
25 g in glass bottle
Application
Reactant for synthesis of: Selective MCH1R antagonists1 Human GnRH receptor antagonists2 Dual vascular endothelial growth factor receptor-2 and fibroblast growth factor receptor 1 inhibitors3 Radioiodinatable brain imaging agents for CB1 cannabinoid receptor4 GABAA receptor agonists at the α3 subunit5 Carbamates and N-alkylimidazoles from reaction of carbonyldiimidazoles with alcohols6