2,4,6-tri-tert-butylpyrimidine

• ChemBase ID: 146185
• Molecular Formular: C16H28N2
• Molecular Mass: 248.40692
• Monoisotopic Mass: 248.22524891
• SMILES: CC(C)(C)c1cc(nc(n1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1cc(nc(n1)C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C16H28N2/c1-14(2,3)11-10-12(15(4,5)6)18-13(17-11)16(7,8)9/h10H,1-9H3
• InChIKey: VYWSYEDVFVGRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tri-tert-butylpyrimidine
• IUPAC Traditional name: 2,4,6-tri-tert-butylpyrimidine
• Synonyms: 2,4,6-Tri-tert-butylpyrimidine; 2,4,6-三叔丁基嘧啶

Database IDs

• CAS Number: 67490-21-5
• MDL Number: MFCD03094045
• PubChem SID: 162240384; 24874736
• PubChem CID: 3440137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2813807
• LogD (pH = 7.4): 6.2827973
• Log P: 6.2828155
• Molar Refractivity: 77.6369 cm^3
• Polarizability: 30.429502 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 77-80 °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: 97%
• Empirical Formula (Hill Notation): C16H28N2

DETAILS

Sigma Aldrich - 549967

Packaging
1, 5 g in glass bottle