6-(cyclohexyloxy)pyridine-3-carbaldehyde

• ChemBase ID: 297433
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1cc(ncc1C=O)OC1CCCCC1
• Canonical SMILES: O=Cc1ccc(nc1)OC1CCCCC1
• InChI: InChI=1S/C12H15NO2/c14-9-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2
• InChIKey: KTDSNAKFASLMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohexyloxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(cyclohexyloxy)pyridine-3-carbaldehyde
• Synonyms: 6-(Cyclohexyloxy)nicotinaldehyde; 2-Cyclohexyloxypyridine-5-carboxaldehyde; 6-环己氧基吡啶-3-甲醛

Database IDs

• CAS Number: 916792-16-0
• MDL Number: MFCD08060944
• PubChem SID: 180682964
• PubChem CID: 42553152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.704083
• LogD (pH = 7.4): 2.7041318
• Log P: 2.7041326
• Molar Refractivity: 58.276 cm^3
• Polarizability: 22.32516 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air & Light 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: 97%