4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine

• ChemBase ID: 145853
• Molecular Formular: C18H24N2
• Molecular Mass: 268.39656
• Monoisotopic Mass: 268.19394878
• SMILES: CC(C)(C)c1ccnc(c1)c1cc(ccn1)C(C)(C)C
• Canonical SMILES: CC(c1ccnc(c1)c1nccc(c1)C(C)(C)C)(C)C
• InChI: InChI=1S/C18H24N2/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6/h7-12H,1-6H3
• InChIKey: TXNLQUKVUJITMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine
• IUPAC Traditional name: 4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine
• Synonyms: BBBPY; 4,4′-Di-tert-butyl-2,2′-dipyridyl; 4,4'-DI-TERT-BUTYL-2,2'-DIPYRIDYL; 4,4'-Di-tert-butyl-2,2'-bipyridine; 4,4′-二叔丁基-2,2′-联吡啶

Database IDs

• CAS Number: 69641-93-6; 72914-19-3
• MDL Number: MFCD01863731
• PubChem SID: 24873822; 162240054
• PubChem CID: 4249187

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.038764
• LogD (pH = 7.4): 5.0468354
• Log P: 5.0469394
• Molar Refractivity: 83.4682 cm^3
• Polarizability: 34.18052 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 159-161 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95+%; 98%
• Empirical Formula (Hill Notation): C18H24N2

DETAILS

Sigma Aldrich - 515477

Packaging
5, 25 g in glass bottle