2-ethylpyrimidine-5-carbaldehyde

• ChemBase ID: 16096
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(ncc(c1)C=O)CC
• Canonical SMILES: CCc1ncc(cn1)C=O
• InChI: InChI=1S/C7H8N2O/c1-2-7-8-3-6(5-10)4-9-7/h3-5H,2H2,1H3
• InChIKey: CBKMQAVGQAQPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-ethylpyrimidine-5-carbaldehyde
• Synonyms: 2-Ethyl-pyrimidine-5-carbaldehyde; 2-ethylpyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 205518-89-4
• MDL Number: MFCD06800713
• PubChem SID: 160979403
• PubChem CID: 3160971

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9114347
• LogD (pH = 7.4): 0.9114576
• Log P: 0.9114579
• Molar Refractivity: 38.5576 cm^3
• Polarizability: 14.051993 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false