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

• ChemBase ID: 297437
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1cc(ncc1/C=C/C(=O)O)OC1CCCC1
• Canonical SMILES: OC(=O)/C=C/c1ccc(nc1)OC1CCCC1
• InChI: InChI=1S/C13H15NO3/c15-13(16)8-6-10-5-7-12(14-9-10)17-11-3-1-2-4-11/h5-9,11H,1-4H2,(H,15,16)
• InChIKey: DCNDSOLFJFPRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(cyclopentyloxy)pyridin-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[6-(cyclopentyloxy)pyridin-3-yl]prop-2-enoic acid
• Synonyms: 3-[6-(Cyclopentxyloxy)pyridin-3-yl)]acrylic acid; 3-(6-Cyclopentyloxy-3-pyridyl)acrylic acid; 3-[6-(环戊氧基)-3-吡啶基)]丙烯酸

Database IDs

• MDL Number: MFCD08060945
• PubChem SID: 180682968
• PubChem CID: 42553160

CALCULATED PROPERTIES

• Acid pKa: 3.706931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8124233
• LogD (pH = 7.4): -0.6333799
• Log P: 2.444106
• Molar Refractivity: 64.0929 cm^3
• Polarizability: 24.464975 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

Product Information

• Purity: 95%