piperidin-3-ylmethanol

• ChemBase ID: 63633
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1(CCCNC1)CO
• Canonical SMILES: OCC1CCCNC1
• InChI: InChI=1S/C6H13NO/c8-5-6-2-1-3-7-4-6/h6-8H,1-5H2
• InChIKey: VUNPWIPIOOMCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-ylmethanol; (piperidin-3-yl)methanol
• IUPAC Traditional name: piperidin-3-yl-methanol
• Synonyms: 3-(Hydroxymethyl)piperidine; 3-Piperidinemethanol; 3-(Hydroxymethyl)piperidine; 3-Piperidinemethanol; 3-Piperidinyl carbinol; 3-羟甲基哌啶; 3-哌啶甲醇

Database IDs

• CAS Number: 4606-65-9
• EC Number: 225-013-0
• MDL Number: MFCD00005997
• Beilstein Number: 103058
• PubChem SID: 162029372; 24849502
• PubChem CID: 107308

CALCULATED PROPERTIES

• Acid pKa: 15.431922
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5895507
• LogD (pH = 7.4): -2.8573127
• Log P: -0.3726614
• Molar Refractivity: 33.1369 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62°C
• Boiling Point: 106-107 °C/3.5 mmHg(lit.); 236°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.025; 1.026 g/mL at 25 °C(lit.)
• Refractive Index: 1.4940

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263; UN3259
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 2

Product Information

• Purity: >95%; 96%; 98%
• Empirical Formula (Hill Notation): C6H13NO

DETAILS

Sigma Aldrich - 155233

Packaging
5, 25 g in glass bottle
Application
Reactant for synthesis of: CB2 receptor agonists for the treatment of chronic pain1 Spiroimidazolidinone NPC1L1 inhibitors2 Quorum sensing modulators3 Protein lysine methyltransferase G9a inhibitors4 P2Y12 antagonists for inhibition of platelet aggregation5 Soluble epoxide hydrolase inhibitors6