3-[6-(cyclohexyloxy)pyridin-3-yl]prop-2-enoic acid

• ChemBase ID: 297438
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1cc(ncc1/C=C/C(=O)O)OC1CCCCC1
• Canonical SMILES: OC(=O)/C=C/c1ccc(nc1)OC1CCCCC1
• InChI: InChI=1S/C14H17NO3/c16-14(17)9-7-11-6-8-13(15-10-11)18-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,16,17)
• InChIKey: IJXDMGVEYUSJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(cyclohexyloxy)pyridin-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[6-(cyclohexyloxy)pyridin-3-yl]prop-2-enoic acid
• Synonyms: 3-[6-(Cyclohexyloxy)pyridin-3-yl)]acrylic acid; 3-(6-Cyclohexyloxy-3-pyridyl)acrylic acid; 3-[6-(环己氧基)-3-吡啶基)]丙烯酸

Database IDs

• MDL Number: MFCD08060946
• PubChem SID: 180682969
• PubChem CID: 21288008

CALCULATED PROPERTIES

• Acid pKa: 3.706931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.256992
• LogD (pH = 7.4): -0.1888112
• Log P: 2.8886747
• Molar Refractivity: 68.6939 cm^3
• Polarizability: 26.302105 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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