4-[3-(pyridin-4-yl)propyl]pyridine

• ChemBase ID: 146029
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1cnccc1CCCc1ccncc1
• Canonical SMILES: C(Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2
• InChIKey: OGNCVVRIKNGJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-4-yl)propyl]pyridine
• IUPAC Traditional name: 4-[3-(pyridin-4-yl)propyl]pyridine
• Synonyms: 1,3-Bis(4-pyridyl)propane; 4,4′-Trimethylenedipyridine; 4,4'-Trimethylenedipyridine; 1,3-Di(4-pyridyl)propane; 4,4′-三亚甲基二吡啶; 1,3-二(4-吡啶)丙烷

Database IDs

• CAS Number: 17252-51-6
• EC Number: 241-284-8
• MDL Number: MFCD00038046
• Beilstein Number: 150231
• PubChem SID: 162240229; 24847451
• PubChem CID: 87019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8065158
• LogD (pH = 7.4): 2.5027356
• Log P: 2.5188322
• Molar Refractivity: 60.6834 cm^3
• Polarizability: 23.5192 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C; 57-60 °C(lit.)
• Boiling Point: 142°C/2mm
• Flash Point: 163°C(325°F)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-28-36/37/39-45; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H14N2

DETAILS

Sigma Aldrich - 121193

Packaging
25, 100 g in poly bottle