1,2,3,6-tetrahydropyridine

• ChemBase ID: 92424
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: N1CC=CCC1
• Canonical SMILES: N1CCC=CC1
• InChI: InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
• InChIKey: FTAHXMZRJCZXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1,2,3,6-tetrahydropyridine; 3-piperideine
• Synonyms: 1,2,3,6-Tetrahydropyridine; 1,2,3,6-Tetrahydropyridine 97%; 1,2,3,6-四氢吡啶

Database IDs

• CAS Number: 694-05-3
• EC Number: 211-766-2
• MDL Number: MFCD00005949
• PubChem SID: 24848181; 162079122
• PubChem CID: 12750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.765106
• LogD (pH = 7.4): -2.0286653
• Log P: 0.45147347
• Molar Refractivity: 27.798 cm^3
• Polarizability: 10.519826 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -48 °C(lit.); -48°C
• Boiling Point: 108 °C(lit.); 108°C
• Flash Point: 16 °C; 16°C; 60.8 °F
• Density: 0.911; 0.911 g/mL at 25 °C(lit.)
• Refractive Index: 1.48; n20/D 1.48(lit.)

Safety Information

• Storage Warning: Irritant/Highly Flammable
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2410
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2410 3/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H9N

DETAILS

Sigma Aldrich - 134759

Application
Used to form ene-endo-spirocyclic ammonium ylids for [2,3]-sigmatropic rearrangement to pyrroloazepinones and oxazepinones.1
Packaging
1, 5 g in glass bottle