2-cyclohexylpyrimidine-5-carbaldehyde

• ChemBase ID: 307995
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(ncc(cn1)C=O)C1CCCCC1
• Canonical SMILES: O=Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C11H14N2O/c14-8-9-6-12-11(13-7-9)10-4-2-1-3-5-10/h6-8,10H,1-5H2
• InChIKey: FDLLJEWSIWXXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylpyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-cyclohexylpyrimidine-5-carbaldehyde
• Synonyms: 2-cyclohexyl-5-pyrimidinecarbaldehyde

Database IDs

• CAS Number: 959240-13-2
• MDL Number: MFCD09864503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2383897
• LogD (pH = 7.4): 2.2384026
• Log P: 2.2384026
• Molar Refractivity: 55.1329 cm^3
• Polarizability: 20.679564 Å^3
• Polar Surface Area: 42.85 Å^2