4-[2-(pyridin-4-yl)ethyl]pyridine

• ChemBase ID: 110269
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: C(Cc1ccncc1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)CCc1ccncc1
• InChI: InChI=1S/C12H12N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H2
• InChIKey: DQRKTVIJNCVZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-4-yl)ethyl]pyridine
• IUPAC Traditional name: 4-[2-(pyridin-4-yl)ethyl]pyridine
• Synonyms: 4,4′-Ethylenedipyridine; 1,2-Bis(4-pyridyl)ethane; 1,2-bis(4-PYRIDYL)ETHANE; 1,2-二(4-吡啶基)乙烷; 1,2-双(4-吡啶基)乙烷

Database IDs

• CAS Number: 4916-57-8
• EC Number: 225-543-2
• MDL Number: MFCD00006451
• PubChem SID: 24891814; 162095739
• PubChem CID: 78630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4022076
• LogD (pH = 7.4): 2.0596342
• Log P: 2.0742636
• Molar Refractivity: 56.0824 cm^3
• Polarizability: 21.672548 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H12N2

DETAILS

MP Biomedicals - 05214354

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B51801

Packaging
1, 10 g in glass bottle