6-(ethylamino)pyridine-3-carboxylic acid

• ChemBase ID: 279510
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(C(=O)O)cnc(NCC)cc1
• Canonical SMILES: CCNc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-2-9-7-4-3-6(5-10-7)8(11)12/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
• InChIKey: SDLJJCXFXNLGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(ethylamino)pyridine-3-carboxylic acid
• Synonyms: 6-(ethylamino)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04115722
• PubChem SID: 164335420
• PubChem CID: 11744994

CALCULATED PROPERTIES

• Acid pKa: 1.9785314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.87983596
• LogD (pH = 7.4): -1.6976618
• Log P: -0.84356904
• Molar Refractivity: 46.4132 cm^3
• Polarizability: 16.610388 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%