2-(2-hydroxyethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 278972
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(C(=O)O)c(nccc1)OCCO
• Canonical SMILES: OCCOc1ncccc1C(=O)O
• InChI: InChI=1S/C8H9NO4/c10-4-5-13-7-6(8(11)12)2-1-3-9-7/h1-3,10H,4-5H2,(H,11,12)
• InChIKey: SXHVCOKUYSAVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2-hydroxyethoxy)pyridine-3-carboxylic acid
• Synonyms: 2-(2-hydroxyethoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11136680
• PubChem SID: 164334882
• PubChem CID: 28413974

CALCULATED PROPERTIES

• Acid pKa: 4.4346128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.941773
• LogD (pH = 7.4): -2.7027183
• Log P: 0.15984055
• Molar Refractivity: 44.2263 cm^3
• Polarizability: 16.858826 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%