3-(prop-2-en-1-yloxy)pyridine-2-carboxylic acid

• ChemBase ID: 247004
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(C(=O)O)ncccc1OCC=C
• Canonical SMILES: OC(=O)c1ncccc1OCC=C
• InChI: InChI=1S/C9H9NO3/c1-2-6-13-7-4-3-5-10-8(7)9(11)12/h2-5H,1,6H2,(H,11,12)
• InChIKey: ALLGIKWUFVJOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yloxy)pyridine-2-carboxylic acid
• Synonyms: 3-(prop-2-en-1-yloxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD14653048
• PubChem SID: 164302914
• PubChem CID: 61380069

CALCULATED PROPERTIES

• Acid pKa: 1.2345642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20593676
• LogD (pH = 7.4): -1.6079924
• Log P: 0.033919454
• Molar Refractivity: 46.4112 cm^3
• Polarizability: 17.75854 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%