2-(cyclohexyloxy)pyridine-3-carbaldehyde

• ChemBase ID: 297425
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1cc(c(nc1)OC1CCCCC1)C=O
• Canonical SMILES: O=Cc1cccnc1OC1CCCCC1
• InChI: InChI=1S/C12H15NO2/c14-9-10-5-4-8-13-12(10)15-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2
• InChIKey: WIOHBXICNUXKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexyloxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(cyclohexyloxy)pyridine-3-carbaldehyde
• Synonyms: 2-(Cyclohexyloxy)nicotinaldehyde; 2-Cyclohexyloxypyridine-3-carboxaldehyde; 2-(环己氧基)吡啶-3-甲醛

Database IDs

• MDL Number: MFCD07781174
• PubChem SID: 180682956
• PubChem CID: 42553139

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7040353
• LogD (pH = 7.4): 2.7041314
• Log P: 2.7041326
• Molar Refractivity: 58.276 cm^3
• Polarizability: 22.327475 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%