3-(5-hydroxypyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 243879
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(=O)(/C=C/c1cc(cnc1)O)O
• Canonical SMILES: OC(=O)/C=C/c1cncc(c1)O
• InChI: InChI=1S/C8H7NO3/c10-7-3-6(4-9-5-7)1-2-8(11)12/h1-5,10H,(H,11,12)
• InChIKey: IENCUXURMYOKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxypyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-hydroxypyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(5-hydroxypyridin-3-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD22628396
• PubChem SID: 164299789
• PubChem CID: 69684708

CALCULATED PROPERTIES

• Acid pKa: 3.5422032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9726858
• LogD (pH = 7.4): -2.5477827
• Log P: -0.42288256
• Molar Refractivity: 42.8839 cm^3
• Polarizability: 15.947486 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.029

Product Information

• Purity: 95%