2-ethylpyrimidine-4-carbaldehyde

• ChemBase ID: 308463
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(nccc1C=O)CC
• Canonical SMILES: CCc1nccc(n1)C=O
• InChI: InChI=1S/C7H8N2O/c1-2-7-8-4-3-6(5-10)9-7/h3-5H,2H2,1H3
• InChIKey: AEHRKLWPICLPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylpyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-ethylpyrimidine-4-carbaldehyde
• Synonyms: 2-ethyl-4-pyrimidinecarbaldehyde

Database IDs

• CAS Number: 1092299-36-9
• MDL Number: MFCD11519862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6858851
• LogD (pH = 7.4): 1.6858989
• Log P: 1.6858991
• Molar Refractivity: 38.1724 cm^3
• Polarizability: 14.056177 Å^3
• Polar Surface Area: 42.85 Å^2