3-(piperidin-1-yl)propane-1,2-diol

• ChemBase ID: 111067
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: OCC(O)CN1CCCCC1
• Canonical SMILES: OCC(CN1CCCCC1)O
• InChI: InChI=1S/C8H17NO2/c10-7-8(11)6-9-4-2-1-3-5-9/h8,10-11H,1-7H2
• InChIKey: MECNWXGGNCJFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)propane-1,2-diol
• IUPAC Traditional name: 3-(piperidin-1-yl)propane-1,2-diol
• Synonyms: 1-N-PIPERIDINO-2,3-PROPANEDIOL; 3-Piperidino-1,2-propanediol; 3-哌啶基-1,2-丙二醇

Database IDs

• CAS Number: 4847-93-2
• EC Number: 225-438-1
• MDL Number: MFCD00006506
• PubChem SID: 162096535; 24852951
• PubChem CID: 97824

CALCULATED PROPERTIES

• Polarizability: 17.506392 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.997691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5393286
• LogD (pH = 7.4): -2.009273
• Log P: -0.27990136
• Molar Refractivity: 44.3849 cm^3

PROPERTIES

Physical Property

• Melting Point: 77-80 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H318-H335
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H17NO2

DETAILS

Sigma Aldrich - 218499

Packaging
5 g in glass bottle