2-tert-butylpyrimidine-5-carbaldehyde

• ChemBase ID: 307911
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(ncc(cn1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1cnc(nc1)C(C)(C)C
• InChI: InChI=1S/C9H12N2O/c1-9(2,3)8-10-4-7(6-12)5-11-8/h4-6H,1-3H3
• InChIKey: UYCUWGSMCUCDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-tert-butylpyrimidine-5-carbaldehyde
• Synonyms: 2-tert-butylpyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 104461-06-5
• MDL Number: MFCD09863201

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0380232
• LogD (pH = 7.4): 2.0380335
• Log P: 2.0380337
• Molar Refractivity: 47.6331 cm^3
• Polarizability: 17.72566 Å^3
• Polar Surface Area: 42.85 Å^2

PROPERTIES

Product Information

• Purity: 98%