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

• ChemBase ID: 296051
• Molecular Formular: C22H17N3O
• Molecular Mass: 339.38988
• Monoisotopic Mass: 339.13716218
• SMILES: COc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
• Canonical SMILES: COc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C22H17N3O/c1-26-18-10-8-16(9-11-18)17-14-21(19-6-2-4-12-23-19)25-22(15-17)20-7-3-5-13-24-20/h2-15H,1H3
• InChIKey: QAEWAYWLMREGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2,6-bis(pyridin-2-yl)pyridine
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2,6-bis(pyridin-2-yl)pyridine
• Synonyms: 4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine; 4'-(4-甲氧基苯基)-2,2':6',2''-三吡啶

Database IDs

• CAS Number: 13104-56-8
• MDL Number: MFCD06796987
• PubChem SID: 180681582
• PubChem CID: 630929

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6453476
• LogD (pH = 7.4): 4.647606
• Log P: 4.6476345
• Molar Refractivity: 99.9711 cm^3
• Polarizability: 43.265186 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%