4-(4-methylphenyl)-2,6-bis(pyridin-2-yl)pyridine

• ChemBase ID: 149214
• Molecular Formular: C22H17N3
• Molecular Mass: 323.39048
• Monoisotopic Mass: 323.14224756
• SMILES: Cc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
• Canonical SMILES: Cc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C22H17N3/c1-16-8-10-17(11-9-16)18-14-21(19-6-2-4-12-23-19)25-22(15-18)20-7-3-5-13-24-20/h2-15H,1H3
• InChIKey: IDJYBUVHZHLIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-2,6-bis(pyridin-2-yl)pyridine
• IUPAC Traditional name: 4-(4-methylphenyl)-2,6-bis(pyridin-2-yl)pyridine
• Synonyms: 4'-(p-Tolyl)-2,2':6',2''-terpyridine; 4'-(4-Methylphenyl)-2,2':6',2''-terpyridine; 4′-(4-Methylphenyl)-2,2′:6′,2′′-terpyridine; 4'-(4-甲氧基苯基)-2,2':6',2''-三吡啶; 4′-(4-甲基苯基)-2,2′:6′,2′′-三吡啶

Database IDs

• CAS Number: 89972-77-0
• MDL Number: MFCD06796977
• PubChem SID: 162243382; 24873051
• PubChem CID: 146114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.316442
• LogD (pH = 7.4): 5.3186984
• Log P: 5.3187275
• Molar Refractivity: 98.5491 cm^3
• Polarizability: 42.610588 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 167-170 °C(lit.); 167-170°C

Safety Information

• RTECS: YT8450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C22H17N3

DETAILS

Sigma Aldrich - 496375

Packaging
5 g in glass bottle